A system, method, and user interface for providing a form map.

Abstract

A computer implementation method may include, on a display device, displaying a first user interface corresponding to one or more molecules via the display device, and receiving one or more first user inputs associated with one or more molecules via the display device, wherein the one or more first user inputs include selecting a subset of one or more molecules, and in response to receiving one or more first user inputs and selecting a subset of one or more molecules, displaying a second user interface corresponding to a form map associated with the subset of one or more molecules via the display device.

Description

Technical Field

[0001] Related Applications This application claims the benefit of U.S. Provisional Patent Application No. 63 / 531,741, filed on August 9, 2023, and U.S. Provisional Patent Application No. 63 / 662,671, filed on June 21, 2024. Each of the above provisional patent applications is hereby incorporated by reference in its entirety.

Background Art

[0002] Molecules can exist in multiple forms. Different forms can change biological availability, stability, and manufacturability of pharmaceutical materials, affecting the performance of pharmaceutical materials. Certain properties, including color, morphology, density, hardness, melting point, thermal stability, and solubility, can be affected by the form.

[0003] Conventional techniques involve manual search and manipulation, and forms can be discovered by scientists through internal and external screening and development activities based on standard research and development techniques. However, such conventional techniques can be time-consuming, error-prone, the relationship between forms may lack clarity, and / or may not be fully understood. Furthermore, such lack of clarity can cause problems in fields such as drug discovery because it may be difficult to capture forms outside the scope of the targeted form screening activities. Additionally, form information obtained from such conventional techniques is usually not captured or stored as data, so in subsequent research and development efforts, re-implementation across forms (even similar forms), and thus redundancy, is required.

Summary of the Invention

Problems to be Solved by the Invention

[0004] Therefore, a digital form map as described herein is required, which includes a platform that provides a digital repository to enable seamless integration and collaboration between multiple functions for form discovery and selection. [Means for solving the problem]

[0005] According to certain aspects of this disclosure, systems, methods, and user interfaces for providing form maps are disclosed. The benefits provided by the embodiments disclosed herein include capturing, storing, visualizing, and comparing the overall forms of pharmaceutical materials and their intermediates in a centralized location.

[0006] In one embodiment, a computer implementation method includes: displaying a first user interface corresponding to one or more molecules via a display device; receiving one or more first user inputs associated with one or more molecules via the display device, the one or more first user inputs including selecting a subset of one or more molecules; and in response to receiving one or more first user inputs and selecting a subset of one or more molecules, displaying a second user interface corresponding to a form map associated with the subset of one or more molecules via the display device.

[0007] In some embodiments, the form map includes one or more form icons, each of which corresponds to at least one form associated with one or more subsets of molecules. In some embodiments, the at least one form associated with one or more subsets of molecules includes at least one of amorphous, free, solvate, cocrystal, salt, or polymorph. In some embodiments, each of the one or more form icons includes a contour shape, each of which corresponds to at least one form associated with one or more subsets of molecules. In some embodiments, the form map further includes one or more form arrows, each of which connects at least two form icons. In some embodiments, each of the one or more form arrows represents a conversion condition / status between at least two form icons. In some embodiments, the method further includes receiving one or more second user inputs via a display device, which includes clicking at least one of the form icons or form arrows, and in response to receiving one or more second user inputs, displaying one or more form windows via the display device, which correspond to attribute data associated with one or more subsets of molecules. In some embodiments, attribute data includes at least one of conversion conditions, limiting temperatures, crystallization conditions, form literature, or characterization data. In some embodiments, the method further includes displaying one or more intermediate molecules associated with one or more subsets of molecules when it detects a first user input of selecting one or more subsets of molecules. Any one of the preceding embodiments of the computer implementation further includes displaying a login user interface for receiving user authentication information data before displaying the first user interface.

[0008] In some embodiments, the login user interface includes at least one of the following: a SharePoint icon, a feedback icon, an about icon, or a nomenclature icon. In some embodiments, the login user interface includes a SharePoint icon, and the method further includes displaying the SharePoint website to present the user manual when it detects login user input selecting the SharePoint icon. In some embodiments, the login user interface includes a feedback icon, and the method further includes displaying a feedback window for receiving user feedback when it detects login user input selecting the feedback icon. In some embodiments, the login user interface includes an about icon, and the method further includes displaying an about window to present an introduction when it detects login user input selecting the about icon. In some embodiments, the login user interface includes a nomenclature icon, and the method further includes displaying one or more documents associated with the form map when it detects login user input selecting the nomenclature icon. Furthermore, to ensure a reliable and accurate flow of information, some features of the form map are available to administrators and / or molecule owners (e.g., users with full access to all information associated with the molecule or users who created the molecule). Granting access may include granting full access, limited access, or denying access.

[0009] In some embodiments, the second user interface includes at least one of the following: an edit icon, a data comparison icon, a map settings icon, a legend icon, or a download map icon. In some embodiments, the second user interface includes an edit icon, and the method includes displaying an edit window for editing attribute data associated with a subset of one or more molecules when it detects a second user input of selecting the edit icon. In some embodiments, the second user interface includes a data comparison icon, and the method includes displaying a comparison window for comparing attribute data associated with one or more molecules when it detects a second user input of selecting the data comparison icon. In some embodiments, the second user interface includes a map settings icon, and the method includes displaying a map settings window for filtering one or more form icons when it detects a second user input of selecting the map settings icon. In some embodiments, the second user interface includes a legend icon, and the method includes displaying a legend window containing one or more map legends when it detects a second user input of selecting the legend icon. In some embodiments, the second user interface includes a download map icon, and the method includes downloading a form map when it detects a second user input of selecting the download map icon. In some embodiments, the second user interface includes molecular information icons, and the method includes displaying a screen containing information about a given molecule when it detects user input selecting a molecular information icon from the second user interface. Each molecular icon under the molecular index section represents a molecule. In some embodiments, the second user interface includes report icons, and the method includes starting the download of a form map report of the form map to a display device when it detects user input selecting a report icon from the second user interface, the form map report includes a text-based format containing report data corresponding to the form map.In some embodiments, the second user interface includes a nominate form icon, and the method includes receiving a second user input containing nominate data for a new molecular form when detecting user input from the second user interface selecting a nominate form icon, and updating one or more molecules to associate the molecules with the new molecular form upon receiving approval for the new molecular form, wherein the new molecular form is configured to be displayed as a form icon as part of a form map, and updating one or more molecules.

[0010] In another embodiment, the system includes a display device, at least one computer hardware processor, and at least one non-temporary computer-readable storage medium storing processor-executable instructions, wherein when the processor-executable instructions are executed by the at least one computer hardware processor, the system causes the at least one computer hardware processor to perform a method, the method of displaying a first user interface corresponding to one or more molecules via the display device, and receiving one or more first user inputs associated with one or more molecules via the display device, the one or more first user inputs including selecting a subset of one or more molecules, and in response to receiving one or more first user inputs and selecting a subset of one or more molecules, the system of displaying a second user interface corresponding to a form map associated with one or more subsets of molecules via the display device.

[0011] In another embodiment, at least one non-temporary computer-readable storage medium storing processor-executable instructions, wherein when the processor-executable instructions are executed by at least one computer hardware processor, the method causes at least one computer hardware processor to implement a method, the method comprising: displaying a first user interface corresponding to one or more molecules via a display device; and receiving one or more first user inputs associated with one or more molecules via a display device, the one or more first user inputs including selecting a subset of one or more molecules; and in response to receiving one or more first user inputs and selecting a subset of molecules, displaying a second user interface corresponding to a form map associated with one or more subsets of molecules via a display device.

[0012] The attached drawings are not intended to be drawn to scale. In the drawings, identical or nearly identical components shown in various figures are represented by similar numbers. For clarity, not all components in all figures are labeled. The drawings are as follows: [Brief explanation of the drawing]

[0013] [Figure 1] This section illustrates exemplary login user interfaces in several embodiments. [Figure 2] This document illustrates an exemplary login user interface that displays outlined feedback icons and a feedback window, according to several embodiments. [Figure 3] This document illustrates an exemplary login user interface that displays an outlined SharePoint icon, an outlined About icon, and an About window, according to several embodiments. [Figure 4] This document illustrates an exemplary login user interface that displays outlined naming icons, according to several embodiments. [Figure 5] An exemplary first user interface is shown in several embodiments. [Figure 6] An exemplary second user interface is shown, which displays one or more form icons and one or more form arrows according to several embodiments. [Figure 7] A second exemplary user interface is shown, which displays a window corresponding to attribute data associated with the conversion from Form A to Form B, according to several embodiments. [Figure 8] A second exemplary user interface is shown, which displays a window corresponding to attribute data associated with form A, according to several embodiments. [Figure 9] A second exemplary user interface is shown, which displays a map settings window and a legend window according to several embodiments. [Figure 10] The following are illustrative data comparison windows based on several embodiments. [Figure 11A] The following are illustrative editing windows based on several embodiments. [Figure 11B] The following are illustrative editing windows based on several embodiments. [Figure 11C] The following are illustrative editing windows based on several embodiments. [Figure 11D] The following are illustrative editing windows based on several embodiments. [Figure 11E] The following are illustrative editing windows based on several embodiments. [Figure 11F] The following are illustrative editing windows based on several embodiments. [Figure 11G] The following are illustrative editing windows based on several embodiments. [Figure 11H] The following are illustrative editing windows based on several embodiments. [Figure 12] The diagram shows exemplary methods for granting access to a form map in several embodiments. [Figure 13] FIG. shows an exemplary flowchart for registering molecules according to some embodiments. [Figure 14] FIG. is a flowchart showing an exemplary method for providing a form map according to some embodiments. [Figure 15] FIG. shows an exemplary user interface for displaying a report icon and related graphical elements according to some embodiments. [Figure 16] FIG. shows an exemplary user interface for displaying a form designation icon and related graphical elements, including a window for receiving specified data, according to some embodiments. [Figure 17] FIG. shows an exemplary user interface for displaying an exemplary designated form specified through a form map and the specified data described in FIG. 16 according to some embodiments. [Figure 18] FIG. is a flowchart showing a further exemplary method for providing a form map according to some embodiments. [Figure 19] FIG. shows a diagram of an exemplary computing device that can implement the aspects described herein. [Figure 20] FIG. shows an exemplary user interface for displaying exemplary features, windows, and inputs for digitizing form-related data according to some embodiments. [Figure 21] FIG. shows an exemplary user interface for displaying an example of performing automatic naming of a form according to some embodiments. [Figure 22] FIG. shows an exemplary user interface for displaying an example of capturing form data from an electronic laboratory notebook according to some embodiments. [Figure 23] FIG. shows an exemplary user interface for displaying an example of automatic peak extraction from X-ray powder diffraction (XRPD) data according to some embodiments.

DETAILED DESCRIPTION OF THE INVENTION

[0014] While the principles of this disclosure are described herein with reference to exemplary embodiments of particular uses, it should be understood that this disclosure is not limited thereto. Those with ordinary skill in the art and access to the teachings provided herein will recognize that features illustrated or described in reference to one embodiment may be combined with features of another embodiment. Therefore, all additional modifications, uses, embodiments, and substitutions of equivalents are included within the scope of the embodiments described herein. Accordingly, the present invention should not be considered limited by the foregoing description. Hereinafter, various non-limiting embodiments of this disclosure are described to provide an overall understanding of the structure, function, and principles of use of the system, method, and user interface for providing form maps.

[0015] This specification describes systems and methods related to digital form maps and their associated features, including web-based applications to address the unmet need for capturing, storing, visualizing, and comparing the complete form (e.g., form maps) of synthetic drug substances and their intermediates in a centralized location. Digital form maps can provide a digital platform that enables efficient knowledge management, rapid innovation, and enhanced data security while accelerating drug time to market.

[0016] In various embodiments, a digital form map, also referred to herein as a form map, includes schematic diagrams of multiple (and possibly all) amorphous and crystalline solid forms of a given compound, as well as their interconversions. The digital form map is accessible via a web application (or other online interface) over a computer network such as a cloud platform, enabling seamless collaboration between multiple functions responsible for form discovery and selection, and providing a digital repository that functions as a central hub for specifying, verifying, registering, and viewing molecular forms in a given synthetic pipeline. In some embodiments, the web application or other online application can enable direct transfer of experimental form data from an electronic lab notebook, and in some embodiments, some or all of the data can be stored as a single, reliable source on a database or other cloud-based platform. In further embodiments, the digital form map provides reporting on the forms of synthetic molecules by incorporating the form map and form data into a draft data package for report output. Furthermore, in some embodiments, the web application or other online interface can support different levels of user access based on the user's role. In some embodiments, a web application or other online interface implementing a digital form map ensures that valuable molecular forms and / or solid forms are not overlooked, enabling agile project support and protecting records associated with such forms. Thus, the web application or other online interface creates a digital form map, and in various embodiments, form data is linked to the form map, and the forms can be captured in a centralized hub (e.g., an online platform and / or database) accessible to stakeholders involved in drug discovery, development, and / or other functions described herein.

[0017] As an example, a web application or other online interface implementing a digital form map provides an interdisciplinary framework for visualization and form selection. This enables the selection of effective or best-in-class forms by tailoring form screening activities to one or more critical material properties (CMAs). For example, in one embodiment, the web application or other online interface can visualize solid-state properties to understand solid forms and control polymorphism and form purity. In a further embodiment, the web application or other online interface can visualize biopharmaceutical properties to understand solubility, elution, and absorption. In yet another embodiment, the web application or other online interface can visualize physical and chemical stability to understand physical and chemical stability. In an additional embodiment, the web application or other online interface can visualize processability and manufacturability to understand material properties and provide scalable process control.

[0018] Different forms of one or more molecules may be discovered through internal and external screening and development activities. The systems, methods, and user interfaces disclosed herein for providing form maps may be used to illustrate potential conversions between discovered forms. A form map may be a schematic diagram of one or more forms of one or more molecules (free form, solvate, cocrystal, salt, and their polymorphs) and the conditions under which these forms can be generated and / or interconverted to other forms. Form maps may be designed through a manual process. The systems, methods, and user interfaces disclosed herein for providing form maps may enable the automated generation of form maps for one or more molecules, function as a centralized repository for the overall form picture and form data of one or more molecules from registration to market, identify and compare forms across multiple functions and stages in the drug development process, and provide a single platform for accessing form (e.g., form in the solid state) characterization data such as differential scanning calorimetry / thermogravimetric analysis (DSC / TGA), X-ray powder diffraction (XRPD), single-crystal X-ray diffraction (SCXRD), and solubility. A form map can include a digital form map. Each form within the form map may display representative data used to identify the form.

[0019] The system, method, and user interface for providing form maps disclosed herein can serve as a single, reliable source of a complete picture of a compound's form from registration to market launch, enabling a centralized database for form-related data associated with one or more molecules, reducing the time and burden of generating form maps and tracking forms and form-related data, and enabling faster generation of reports, answers to regulatory questions, and agile project support. The system, method, and user interface for providing form maps disclosed herein can enable seamless collaboration between multiple functions and serve as a central hub for specifying, verifying, and registering forms. The system, method, and user interface for providing form maps disclosed herein can store representative form data (e.g., form in the solid state), facilitating the capture of valuable information regarding the forms of synthetic molecules and their intermediates, supporting data access for verified users, ensuring that valuable forms are not overlooked, accelerating report generation, enabling agile project support, and protecting information.

[0020] Figure 14 shows an exemplary flowchart of a computerized implementation method 1400 for providing a form map. The computerized implementation method may include a step 1410 of displaying a first user interface corresponding to one or more molecules via a display device. The one or more molecules may include a medicinal material. The medicinal material may include a therapeutic product containing a medicinal active ingredient (API). The medicinal material may further include additional substances such as carriers or excipients. In some embodiments, the medicinal material is subject to regulation and premarket approval by a government regulatory body such as the Food and Drug Administration (FDA) or the European Medicines Agency (EMA). In some embodiments, the medicinal material is authorized by such a government regulatory body for administration to human subjects. Examples of medicinal materials may include biotherapeutic drugs, small synthetic molecules, and nucleic acids such as small interfering RNA (siRNA) and DNA. In some embodiments, the medicinal material is for medical use. In some embodiments, the medicinal material is for medical use in human subjects.

[0021] The computer implementation method may further include step 1420 receiving one or more first user inputs associated with one or more molecules via a display device. The one or more first user inputs may include selecting a subset of one or more molecules. When the computer implementation method detects a first user input of selecting a subset of one or more molecules, it may further include displaying one or more intermediate molecules associated with the subset of one or more molecules. Figure 5 shows an exemplary first user interface. In Figure 5, each molecule icon below the molecule index section represents a molecule. Clicking each molecule icon can trigger the loading of its associated intermediate molecule into a second block below the new intermediates section and the appearance of its form map. Different intermediate molecules of a molecule may have corresponding intermediate molecule icons. Clicking each intermediate molecule icon can trigger the loading of the form map associated with the intermediate molecule. To avoid system overload, molecule icons may be loaded at intervals. The first user input may include clicking a next or previous button used to navigate the molecule icons. The first user input may include clicking the New Molecule button used to register a new molecule. The first user input may also include clicking the New Intermediate button used to register a new intermediate.

[0022] The computer implementation method may further include step 1430, in response to selecting a subset of one or more molecules, displaying a second user interface via a display device that corresponds to a form map associated with the subset of one or more molecules. The form map may include one or more form icons, each of which corresponds to at least one form associated with the subset of one or more molecules. The at least one form associated with the subset of one or more molecules may include at least one of amorphous, free, solvate, cocrystal, salt, or polymorph. Each of the one or more form icons may include a contour shape, each of which corresponds to at least one form associated with the subset of one or more molecules. The contour shape may include any shape, including but not limited to circular, square, triangular, rectangular, elliptical, star-shaped, rhombus, pentagonal, or trapezoidal. The contour shape may include different colors. The form map may further include one or more form arrows, each of which connects at least two form icons. Each of the one or more form arrows may contain a conversion arrow representing a conversion status / condition between at least two form icons. The conversion status / condition between at least two form icons may be shown in a tabular format, as shown in Figure 7. In some embodiments, if the arrow points from form A to form B, the conversion status may be that form A is converted to form B. In some embodiments, if a double arrow is between form A and form B, the conversion status may include the situation that form A may be converted to form B and form B may be converted to form A.

[0023] For each molecule, the form map may contain one or more different forms of the molecule, which can be represented by contour shapes according to the form. The form map may contain transformations between at least two forms, which can be represented by arrows between the forms. The form map can be automatically generated and displayed, as shown in Figure 6. The form map can be interactive, and the user can obtain more information about the form and transformation status by clicking on the respective form icons or form arrows. Furthermore, the user can rearrange the map elements by dragging the map nodes (form icons) or edges (form arrows). As shown in Figure 8, the user can view attribute data associated with different forms, such as limiting temperature, crystallization conditions, form literature, transformation status / conditions, and characterization data, by clicking on each form icon. Furthermore, the user can download the attribute data from the same window. Attribute data may include at least one of the following: critical temperature (e.g., melting point, glass transition temperature, desolvation temperature), crystallization conditions, form literature (e.g., any publicly available information associated with the form), and characterization data (e.g., DSC data, TGA thermograph, solid-state nuclear magnetic resonance (NMR), dynamic vapor sorption, solubility, or XRPD pattern). Characterization data may include the crystal structure of one or more molecules. In this case, one or more formatted files (e.g., cif files) associated with the crystal structure can be downloaded and obtained.

[0024] A computer implementation method may further include receiving one or more second user inputs via a display device, including clicking at least one of a form icon or form arrow, and, in response to receiving one or more second user inputs, displaying one or more form windows via the display device corresponding to attribute data associated with one or more subsets of molecules. The attribute data may include at least one of conversion conditions, limiting temperatures, crystallization conditions, form literature, or characterization data. In some embodiments, the attribute data may be extracted directly from a data table, such as a data table from an electronic laboratory notebook.

[0025] The second user interface may include at least one of the following: an edit icon, a data comparison icon, a map settings icon, a legend icon, or a download map icon, as shown in Figure 9. If the second user interface includes an edit icon, the method may include displaying an edit window for editing attribute data associated with a subset of one or more molecules when it detects a second user input of selecting the edit icon. In some embodiments, the edit icon may only be selected by the molecule owner (e.g., a user responsible for editing and / or maintaining information about a given molecule). In such embodiments, the second user may be the molecule owner. Furthermore, or in some embodiments, a molecule information icon may also be displayed on the user interface (e.g., the second user interface). When selected, the molecule information icon may launch a window displaying the molecule identifier, solubility data, one or more molecular formulas, and / or the molecule owner responsible for overseeing such information. The window may allow a user (e.g., the molecule owner or another data provider) to edit such information.

[0026] In Figure 11A, the editing window may include a new group icon for adding a new group or form to the form map. The editing window may include a molecular identifier card for the user to select a different molecular identifier from a dropdown and edit its information. The editing window may include a molecular owner card for adding or removing owners. The editing window may include a molecular structure card for uploading images of molecular structures. In Figure 11B, the editing window may allow the user to select a form or group and edit its information. In Figure 11C, the editing window may allow the user to edit the general information of a form or group and then save it. In Figure 11D, the editing window may allow the user to change the limit temperature information of a form and save it. In Figure 11E, the editing window may allow the user to upload DSC data for a form by either manually uploading data (text, .csv, or .xlsx) or by connecting to a different database. Figure 11F shows an exemplary form literature window for adding different literature that exists for a form, along with authors and / or owners and published data. Figure 11G shows an exemplary crystallization conditions window for adding different crystallization conditions for a form. Figure 11H shows an exemplary conversion window for changing the conversion conditions (or conversion status) between one form and another within a form map.

[0027] If the second user interface may include a data comparison icon, the method may include, when detecting a second user input of selecting a data comparison icon, displaying a comparison window for comparing attribute data associated with one or more molecules, as shown in Figure 10. The data comparison icon may allow the user to compare together different characterization data (DSC, TGA, and XRPD) available for each form of a molecule. Forms can be turned on or off by clicking a form icon. If the second user interface may include a map settings icon, the method may include, when detecting a second user input of selecting a map settings icon, displaying a map settings window for filtering one or more form icons. If the second user interface may include a legend icon, the method may include, when detecting a second user input of selecting a legend icon, displaying a legend window containing one or more map legends. If the second user interface may include a download map icon, the method may include, when detecting a second user input of selecting a download map icon, downloading a form map.

[0028] The computer implementation method may further include displaying a login user interface for receiving user authentication data before displaying a first user interface. The user authentication data may include any type of data for verifying the user, including but not limited to a username, password, or employment ID. The login user interface may include at least one of the following: a SharePoint icon, a feedback icon, an About icon, or a naming icon, as shown in Figure 1. In some embodiments, the login user interface includes selecting a username icon, and the method further includes displaying an input box or form for receiving data, such as text data about the user's name, when it detects login user input of selecting a username icon. If the login user interface may include a SharePoint icon, the method may further include displaying a SharePoint website to present a user manual when it detects login user input of selecting a SharePoint icon. The SharePoint icon may redirect the user to the homepage, and the user may be redirected to a SharePoint website, where the user can read about the history and user manual associated with the form map. If the login user interface may include a feedback icon, the method may further include, when detecting login user input of selecting a feedback icon, displaying a feedback window for receiving user feedback, as shown in Figure 2. The feedback window may be used for the development team to receive user feedback related to bugs or features. If the login user interface may include selecting an about icon, the method may further include, when detecting login user input of selecting an about icon, displaying an about window for presenting an introduction.If the login user interface may include selecting a naming icon, the method may further include displaying one or more documents associated with the form map when it detects login user input selecting a naming icon. Furthermore, the login user interface (or more generally, the user interface described herein) may include a frequently asked questions (FAQ) icon. In such a form, the method may include displaying an FAQ website or a portion thereof to present one or more FAQ questions and related answers when it detects user input selecting an FAQ icon.

[0029] In some embodiments, due to the level of data confidentiality, the systems, methods, and user interfaces disclosed herein may not be accessible to all personnel within an organization. Figure 12 illustrates an exemplary method for granting access to a form map. In Figure 12, measures can be taken to ensure that several employees within certain functions of an organization have access to the form map. Furthermore, to ensure a reliable and accurate flow of information, some functions of the form map are available to administrators and / or molecule owners (e.g., users with full access to all information associated with a molecule or users who created the molecule). Granting access may include granting full access, granting restricted access, or denying access.

[0030] In Figure 13, the administrator can register new molecules in the systems, methods, and user interfaces disclosed herein and assign an owner to the registered molecules. When a molecule is registered, documentation for that molecule may be created in the molecule repository. Subsequently, the molecule owner can start with a list of available data fields for each molecule and enter available information about that molecule into a file for each molecule, such as the molecule's name, various identifiers, different forms and / or groups, as well as conversion conditions (conversion status), form characterization data, etc.

[0031] A separate repository may be used to store formatted files (e.g., CIF files) containing information about the crystal structure of each form. Each formatted file can be associated with a molecular form, and users can download it. Molecular structures can also be preserved using a separate repository. Different form characterization data, such as DSC, TGA, and XRPD, can be stored in the formatted files. Similar to a repository, a separate repository may be used for each of these characterization data.

[0032] Figure 15 shows an exemplary user interface 1500 that displays report icons 1502 and associated graphical elements (e.g., form map 1504 and form icons 1506) according to several embodiments. For example, form map 1504 may include a graphical mapping of form icons 1506, each defining a molecular form of a molecule or possibly one or more molecules. As used herein, molecular forms have a relationship with solid forms. Drug molecules from the main molecular index may have a form map (e.g., form map 1504). Each form icon in the form map represents a molecular form. Each molecular form has solid form attributes (e.g., DSC / TGA, powder X-ray diffraction (PXRD), and single crystal data). Furthermore, each intermediate molecule of each drug molecule may have its own form map.

[0033] Each form icon in form map 1504 corresponds to one or more contour shapes as shown in Figure 15, or otherwise may be represented by one or more contour shapes as shown in Figure 15. Form icons may be connected by graphical connections, including graphical connections 1512, 1514, and other graphical connections as shown in Figure 15. Form icon 1506 may be selected from a window as shown in relation to user interface 1500 and used to graphically construct, generate, or otherwise create form map 1504. Furthermore, or alternatively, the processor may execute instructions to automatically construct, generate, or otherwise create form map 1504.

[0034] In one exemplary embodiment, the computer implementation 1400 may further include selecting or otherwise calling a report icon 1502, as illustrated and described with respect to Figure 14. For example, in some embodiments, the interface 1500 may include a second user interface as described herein. In such embodiments, the computer implementation 1400 may further include detecting user input to select a report icon (e.g., report icon 1502) from the second user interface. In addition, the computer implementation 1400 may further include, based on the selection of the report icon 1502, initiating the download of a form map report of a form map (e.g., form map 1504) to a display device (e.g., the user's display device). In such embodiments, the form map report may include a text-based format containing report data corresponding to the form map.

[0035] In some embodiments, the report data may include one or more of the following: molecular structure data, available form literature data, form map data, form data source data, data including one or more methods for measuring one or more molecules or one or more molecular forms, crystallization condition data, interconversion condition data, and / or form characterization data. As a non-limiting example, one or more methods for measuring one or more molecules or one or more molecular forms may include one or more measurement techniques such as differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), X-ray powder diffraction (XRPD), and / or hygroscopic analysis. However, it should be understood that additional and / or different measurement techniques may be used or performed and added by other means as part of the form report data.

[0036] Figure 16 shows an exemplary user interface 1600 displaying a form designation icon 1602 and associated graphical elements, including a window 1604 for receiving designation data, according to several embodiments. For example, as shown with respect to Figure 17, selecting the form designation icon 1704 may invoke window 1604 for receiving user input regarding a new form of a molecule or a new molecular form. Such input may include designation data, including the group name of the molecular form, the order of the molecular form, the composition of the molecular form, the type of the molecular form, and / or a reference to the molecular form. As a non-limiting example, other data may be collected, as shown with respect to Figure 16 regarding a molecular form, including limiting temperature, SCS thermograph, TGA thermograph data, XRPD pattern data, form literature data, crystallization condition data, and / or conversion data. Designation of a new form of a molecule or a new molecular form, along with the submission of input data, may trigger designation and routing of input data for additional analysis and / or approval. Such analysis and / or approval may be performed either by a user of the system and / or by a programming instruction, which may include executing such a programming instruction that compares information and input data forms with a default set of rules and / or provides specified data and instructions to a machine learning model to predict whether the form of a novel molecule or molecular form fits within known or defined default parameters of a molecule.

[0037] In one exemplary embodiment, the computer implementation 1400 may further include selecting or otherwise calling a form designation icon 1602, as illustrated and described with respect to Figure 14. For example, in some embodiments, the interface 1600 may include a second user interface as described herein. In such embodiments, the computer implementation 1400 may further include detecting user input that selects a form designation icon (e.g., form designation icon 1602) from the second user interface. The computer implementation 1400 may further include receiving a second user input that includes designation data for a novel molecular form.

[0038] As a non-limiting example, the designation data may include one or more of the following: the group name associated with the novel molecular form, the order associated with the novel molecular form, the composition associated with the novel molecular form, the type associated with the novel molecular form, the reference associated with the novel molecular form, one or more limiting temperatures associated with the novel molecular form, one or more thermographs associated with the novel molecular form (e.g., differential scanning calorimetry (DSC) thermograph and / or thermogravimetric analysis (TGA) thermograph), the powder X-ray diffraction (XRPD) pattern associated with the novel molecular form, the form literature associated with the novel molecular form, the crystallization conditions associated with the novel molecular form, and / or one or more transformations associated with the novel molecular form. In some embodiments, a single crystal structure (e.g., a cif file) for a given molecular form may also be included as part of the designation data and / or characterization of one or more forms.

[0039] Figure 17 shows an exemplary user interface 1700 that displays an exemplary designated form 1706, specified through a form map 1704 and the designation data described with respect to Figure 16, according to several embodiments. In the example of Figure 17, the designated form 1706 is graphically displayed on the user interface 1700 along with its status, whether such form is approved, unapproved, or awaiting approval. The designated form 1706 may also display or include information on designation data, such as form type, group name, order, composition, reference, or other designation data described herein. The form map 1704 may be the same or identical form map 1504 as described herein with respect to Figure 15, and the form map 1704 may include a graphical mapping of form icons 1506, each defining a molecular form of a molecule (or one or more molecules) and corresponding to one or more contour shapes as shown with respect to Figure 15 and / or Figure 17, or otherwise being represented by one or more contour shapes as shown with respect to Figure 15 and / or Figure 17. The form icons may be connected by graphical connections, including graphical connections 1712, 1714, and other graphical connections, as shown with respect to Figure 17. Each form icon in the form map 1704 may be associated with or linked to a specified new molecular form 1705. Such associations or links are graphically represented by the form map 1704, as shown with respect to Figure 17. Furthermore, or alternatively, the form icon 1506 may be selected from a window, as shown with respect to the user interface 1700, and used to graphically construct, generate, or otherwise create the form map 1704. Furthermore, or alternatively, the processor may execute instructions to automatically construct, generate, or otherwise create the form map 1704.

[0040] In the example shown in Figure 17 and in various embodiments, upon approval of a novel molecular form as described with respect to Figure 16, one or more molecules may be updated to associate the molecules with the novel molecular form (e.g., novel molecular form 1705). The novel molecular form may then be configured to be displayed as a form icon as part of a form map 1704, as shown in Figure 17.

[0041] In some embodiments, the computer implementation method 1400 may further include updating one or more molecules to associate them with the novel molecular form (e.g., novel molecular form 1705) upon receiving approval for a novel molecular form, such as that described with respect to Figure 16. Such updated forms may be displayed on a second user interface, as in the example of Figure 14.

[0042] Figure 18 is a flowchart showing a further exemplary method 1800 for providing form maps (e.g., form map 1504 and / or form map 1704) according to several embodiments. Method 1800 includes a computer-implemented display method for generating and displaying molecular digital form maps. As shown with respect to Figure 18, Method 1800 includes storing one or more form icons (e.g., form icon 1506) in computer memory, each defining a molecular form of a molecule (or one or more molecules) by one or more processors. In various embodiments, the molecular form may include at least one of amorphous, free, solvate, cocrystal, salt, or polymorph.

[0043] In various embodiments, form icons may be configured to be drawn on the display of a display device to correspond to one or more contour shapes, as shown, for example, in Figures 15 and 17. Furthermore, in some embodiments, the selection of one or more form icons may cause one or more processors to display attribute data of the molecular form corresponding to the selected form icon. The attribute data may include, in non-limiting examples, at least one of the following: transformation conditions of the molecular form, limiting temperature, crystallization conditions, form literature, or characterization data.

[0044] As shown with respect to Figure 18, Method 1800 further includes storing in one or more computer memories one or more graphical connections in computer memory for graphically connecting at least two of one or more form icons. Such graphical connections may include, as a non-limiting example, graphical connection 1512, graphical connection 1514, graphical connection 1712, and / or graphical connection 1714. However, it should be understood that additional or different graphical connections, whether shown (or not shown), may also be implemented or displayed as part of the form map. In various embodiments, each graphical connection of one or more graphical connections may define a conversion status and / or conversion condition between at least two molecular forms represented by at least two of one or more form icons. In various embodiments, one or more graphical connections may include one or more arrows between at least two molecular forms, as shown, for example, with respect to Figures 15 and 17. However, it should be noted that in at least some embodiments, form icons may also be displayed as standalone form icons. In such embodiments, form icons may only be connected if a form conversion exists, or if such a conversion is at least possible.

[0045] As shown with respect to Figure 18, Method 1800 further includes displaying a graphical user interface (GUI) (e.g., an ellipse) including one or more contour shapes, as shown with respect to Figures 15 and 17, on a display device using one or more processors.

[0046] As shown with respect to Figure 18, the method 1800 further includes receiving an input from a GUI, by one or more processors, which includes at least two of one or more contour shapes and at least one selection of one or more graphical connections (e.g., graphical connection 1512, graphical connection 1514, graphical connection 1712, and / or graphical connection 1714).

[0047] As shown with respect to Figure 18, Method 1800 further includes generating form maps (e.g., form maps 1504 and / or 1704 that define mappings of molecular forms of at least two molecular forms corresponding to at least two contour shapes) (e.g., either of the ellipses in form map 1504 and / or form map 1704) based on selections by one or more processors. The form maps may further define generation or intervention conditions that may occur between the at least two molecular forms based on the transformation status and / or transformation conditions indicated by one or more graphical connections of the selections.

[0048] As shown with respect to Figure 18, Method 1800 further includes, by one or more processors, drawing form maps (e.g., form map 1504 and / or form map 1704) through a GUI as a graphical representation showing generation or intervention conditions between at least two molecular forms.

[0049] In various embodiments, the generation of form maps (e.g., form map 1504 and / or form map 1704) may include the generation of intermediate molecules having molecular forms and defined by intermediate contour shapes connected by graphical connections to at least one of contour shapes representing the molecular forms of at least two molecular forms (e.g., as shown with respect to any of the form maps in Figures 6-9, Figure 15 and / or Figure 17).

[0050] In some embodiments, form maps (e.g., form map 1504 and / or form map 1704) may be stored in computer memory and configured to be accessed from computer memory. Furthermore, or alternatively, form maps (e.g., form map 1504 and / or form map 1704) may be stored in the computer memory of a cloud platform and accessible via a computer network.

[0051] Furthermore, in some embodiments, the mapping of at least two molecular forms of a form map may be stored in computer memory in a formatted file (e.g., a CIF file or other file format). The formatted file is configured to be accessed from computer memory to generate or instantiate the form maps (e.g., form map 1504 and / or form map 1704) for display on a GUI of a display device.

[0052] Additional figures are provided to further illustrate the form maps, forms, and / or related information described herein. For example, Figure 20 shows an exemplary user interface 2000 displaying exemplary features, windows, and inputs for digitizing form-related data according to several embodiments. As shown with respect to the user interface 2000, the user may select a molecular information icon 2002 that enables the user to browse or track molecular identifiers across various molecular identifiers, such as molecular name, ACRF number, pre-acquisition number, BioReg number, CAS number, and / or other molecular identifier information. Furthermore, the user may select a group information icon 2004 that enables the user to browse or edit solubility information for a given group. Such information includes initial form, solvent, pH, temperature, solubility, equilibrium form, and / or reference. Such solubility information may be used to evaluate stability and biopharmaceutical performance. Furthermore, the user may assign an active pharmaceutical ingredient form owner or otherwise a molecular owner via input 2006 to monitor, evaluate, and / or track the form, as described herein, for example. Furthermore, users are allowed to upload, edit, or view the molecular structure of a given form or molecule. The molecular structure can be used as an identifier for a given molecule and / or form.

[0053] Additional embodiments relating to generating and displaying form maps and / or form icons are also described herein as follows. In some embodiments, data tables may be accessible via a data lake or otherwise a computer server to view compounds in a compound registry associated with a given molecular form or otherwise a form icon, for example, in a given form map. For example, in some embodiments, a CORE (compound registry) connection may be provided that allows a user to view a given table of forms present in a lot (e.g., a MEDCHEM lot) through a database of given data, such as a data repository or data lake.

[0054] In some embodiments, a frequently asked questions (FAQ) icon or button may launch a user interface that displays frequently asked questions and their answers.

[0055] In a further embodiment, a report generation tool is provided, which includes computer program instructions executed on a processor for extracting or otherwise accessing data (e.g., forms such as tables, lists, graphs, and pictures) relating to selected molecules and their forms, and outputting such data as a pre-formatted document (e.g., a Word document or presentation).

[0056] In some embodiments, the automatic naming of forms within a form map is performed by a program instruction. Such implementation may include taking a specific or standard naming convention as input. When executed by the processor, the program instruction generates an automatic name for the introduced form (e.g., in the form map) based on the form characteristics and according to the specific or standard naming convention. For example, Figure 21 shows an exemplary user interface 2100 displaying an example of how automatic naming of forms is performed according to some embodiments. In this example, the user may select a group information icon 2102. The group information icon 2102 may allow the system (e.g., one or more processors) to capture observed form transformations, form literature and / or crystallization conditions for each form, as shown with respect to screen 2104, and / or allow the system (e.g., one or more processors) to capture experimental solid form data for each form, e.g., information related to crystal structure, PXRD, DSC, TGA, or other information described herein. The form name may then be automatically generated based on such information and / or additional information provided by the user.

[0057] In some embodiments, the designation of a new form may include all users designating a solid-state form by submitting a form with attributes discovered for the candidate. Program instructions executed by the processor may then forward this designation to each form owner and / or an automated approval programming instruction for approval and addition to a given form map.

[0058] In yet another embodiment, a uniform resource locator (URL) may be created or otherwise provided directly for each molecular form map. In such an embodiment, a program instruction may create or provide a specific URL for each molecule so that a given form map for an individual molecule can be obtained directly by accessing or otherwise calling a specific URL corresponding to a given molecule, without, for example, searching for the molecule in a given index and / or data store. In some examples, a program (e.g., a computing instruction implemented by one or more processors) may provide a specific URL for each molecule so that the form map for an individual molecule can be obtained directly by calling its respective specific URL, without, for, searching for the molecule in a given index and / or data store.

[0059] In yet another embodiment, links to external data or data platforms are implemented. This may include, in a non-limiting example, a link to a digital form map via ATLAS synthetics, thereby enabling connection and comparison with external data such as the CAMBRIDGE structure database. In such an example, a connection to the ATLAS SYNTHETICS platform may be made using navigation links for each molecule, and a given form map of one or more molecules may also be accessed by clicking links within those pages in ATLAS SYNTHETICS. Naturally, additional and / or different external data or data platforms may be utilized.

[0060] In yet another embodiment, access levels may be added to the systems and methods herein to control access to different levels of information. In some embodiments, editing information and adding new forms via a user interface under each molecule (e.g., as described in various embodiments herein) may be available only to users assigned as owners of that molecule or otherwise molecule-related data. Furthermore, or alternatively, the creation of new molecules within a given index or database may be available only to administrator users. In such embodiments, administrator users may also assign molecule owners and control read access to the program for all other users.

[0061] In yet another embodiment, the systems and methods of this specification may also implement additional administrative and / or security functions. Such functions may include computing instructions that secure access to specified forms or other computing resources, and may further enable the addition of users with different access levels and / or the tracking or viewing of feedback submitted by users of the system. For example, added user access levels may be implemented to control access to different levels of information. In such an embodiment, editing information under each molecule and adding new forms may be available only to the user assigned as the owner of that molecule. Creating new molecules in the index may be available only to a given administrator user. In such an embodiment, the administrator user may also assign molecule owners and control read access to the program for all other users.

[0062] In some embodiments, an administrative tool accessible only to administrator users may be implemented, allowing such administrator users to add users and different access levels, and to view all feedback submitted by other users, such as molecules, forms, and / or related information.

[0063] In yet another embodiment, program instructions executed by the processor can facilitate the manual or electronic laboratory notebook uploading of characterization data for one or more forms. Such characterization data (e.g., including TGA, DSC, and / or XRPD data) can be entered either manually (e.g., via a user interface) or by uploading a data file. Furthermore, or alternatively, such characterization data can also be obtained directly from an electronic laboratory notebook system containing experimental test data. For example, in some embodiments, a user may upload characterization data for each form manually or through an electronic laboratory notebook. Characterization data (including TGA, DSC, and XRPD) can be entered manually by uploading a data file or obtained directly from an electronic laboratory notebook (ELN) system that may contain experimental test data. For example, Figure 22 shows an exemplary user interface 2200 illustrating an example of capturing form data from an electronic laboratory notebook according to several embodiments. In this example, the group information icon 2202 may be selected, which allows the system (e.g., one or more processors) to capture experimental solid form data or other data from the electronic lab notebook, as shown with respect to screen 2204, and such information may be automatically transferred and stored. Such information may also be manually provided by the user. Such information, whether provided automatically and / or manually, for example through the electronic lab notebook, can be traced back to its original source, including the location of information provision and, where applicable, the information provider.

[0064] Figure 23 shows an exemplary user interface 2300 displaying an example of automated peak extraction from X-ray powder diffraction (XRPD) data according to several embodiments. For example, user interface 2300 illustrates a GUI-based computerized method for automated peak extraction from XRPD data, implemented within a web-based dash application. As shown with respect to Figure 23, the user may select the XRPD peak extraction icon 2302 to cause user interface 2300 to execute a data loading module 2304. The data loading module 2304 includes components or other software instructions configured to load XRPD data from a data source into the application when executed by the processor.

[0065] The user interface 2300 also includes a parameter selection interface configured to allow the user to specify peak detection parameters, including distance, prominence, and / or height. Interface element 2308 is configured to allow the user to adjust the peak detection parameters in real time and update the graphical representation and peak detection results accordingly.

[0066] Furthermore, with respect to Figure 23, the user interface 2300 may implement, or otherwise invoke, a peak detection engine that, when executed by a processing module or otherwise a processor, includes software instructions configured to automatically identify peaks in the XRPD data based on user-specified parameters, and the detected peaks are marked within the graphical representation of the XRPD data. For example, the user interface 2300 may include a graphical visualization component or otherwise a view 2306 configured to display the XRPD data with the identified peaks marked, allowing the user to visually inspect and interactively adjust the peak detection parameters.

[0067] Furthermore, with respect to Figure 23, the user interface 2300 may include a results display module 2310, which is a graphical view or other graphical function of the user interface 2300 and is configured to list the detected peaks in a tabular format within the results display module 2310, with each peak entry including relevant information such as peak location and intensity.

[0068] Furthermore, with respect to Figure 23, the user interface 2300 may include a data export function 2312, which, when executed by the module or otherwise the processor, may implement software instructions configured to allow the user to download a list of detected peaks in an exportable format including at least one of Excel, CSV, or JSON.

[0069] Figure 19 shows an exemplary embodiment of a computer system 1900 that may be used in conjunction with any embodiment of the technology described herein. The computer system 1900 includes one or more processors 1910 and one or more products including non-temporary computer-readable storage media (e.g., memory 1920 and one or more non-volatile storage media 1930). The processor 1910 can control the writing of data to and reading of data from memory 1920 and non-volatile storage media 1930 by any suitable method, since the embodiments of the technology described herein are not limited to specific techniques for writing or reading data. To perform any of the functions described herein, the processor 1910 can execute one or more processor-executable instructions stored in one or more non-temporary computer-readable storage media (e.g., memory 1920) that can function as non-temporary computer-readable storage media storing processor-executable instructions executed by the processor 1910.

[0070] The computer system 1900 may also include a network input / output (I / O) interface 1940 that allows computing devices to communicate with other computing devices (e.g., via a network), and may also include one or more user I / O interfaces 1950 that allow computing devices to provide output to a user or receive input from a user. The user I / O interface may include devices such as a keyboard, mouse, microphone, display device (e.g., monitor or touchscreen), speaker, camera, and / or various other types of I / O devices.

[0071] The nature of this disclosure The above-described aspects of this disclosure are illustrative and do not limit the scope of this disclosure.

[0072] Embodiment 1. A computer implementation method comprising: displaying a first user interface corresponding to one or more molecules via a display device; receiving one or more first user inputs associated with one or more molecules via a display device, wherein one or more first user inputs include selecting a subset of one or more molecules; and in response to receiving one or more first user inputs and selecting a subset of one or more molecules, displaying a second user interface corresponding to a form map associated with the subset of one or more molecules via a display device.

[0073] Embodiment 2. A computer implementation of Embodiment 1, wherein the form map includes one or more form icons, each of which corresponds to at least one form associated with one or more subsets of molecules.

[0074] Embodiment 3. A computer-aided method of Embodiment 2, wherein at least one form associated with one or more subsets of molecules comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

[0075] Embodiment 4. A computer-aided method of Embodiment 2, wherein each of one or more form icons includes a contour shape, and the contour shape corresponds to at least one form associated with one or more subsets of molecules.

[0076] Embodiment 5. The computer implementation of Embodiment 2, wherein the form map further includes one or more form arrows, each of which connects at least two form icons.

[0077] Embodiment 6. A computer implementation of Embodiment 5, wherein each of one or more form arrows represents a conversion status between at least two form icons.

[0078] Embodiment 7. A computer implementation of Embodiment 5, further comprising receiving one or more second user inputs via a display device, including clicking at least one of a form icon or a form arrow, and in response to receiving one or more second user inputs, displaying one or more form windows via the display device corresponding to attribute data associated with one or more subsets of molecules.

[0079] Embodiment 8. The computer implementation method of Embodiment 7, wherein the attribute data includes at least one of the following: conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data.

[0080] Embodiment 9. A computer implementation of any one of embodiments 1 to 7, further comprising displaying one or more intermediate molecules associated with one or more subsets of molecules when a first user input of selecting one or more subsets of molecules is detected.

[0081] Embodiment 10. A computer implementation of any one of embodiments 1 to 9, further comprising displaying a login user interface for receiving user authentication information data before displaying a first user interface.

[0082] Embodiment 11. The computer implementation of Embodiment 10, wherein the login user interface includes at least one of the following: a SharePoint icon, a feedback icon, an About icon, or a naming convention icon.

[0083] Embodiment 12. A computer implementation of Embodiment 11, wherein the login user interface includes a SharePoint icon, and the method further includes displaying the SharePoint website to present a user manual when it detects login user input that selects the SharePoint icon.

[0084] Embodiment 13. A computer implementation of Embodiment 11, wherein the login user interface includes a feedback icon, and the method further includes displaying a feedback window for receiving user feedback when it detects login user input that selects a feedback icon.

[0085] Embodiment 14. A computer implementation of Embodiment 11, wherein the login user interface includes an About icon, and the method further includes displaying an About window for presenting an introduction when it detects login user input of selecting an About icon.

[0086] Embodiment 15. A computer implementation of Embodiment 11, wherein the login user interface includes naming icons, and the method further includes displaying one or more documents associated with a form map when it detects login user input selecting a naming icon.

[0087] Embodiment 16. A computer implementation of Embodiment 7, wherein the second user interface includes at least one of the following: an edit icon, a data comparison icon, a map settings icon, a legend icon, or a download map icon.

[0088] Embodiment 17. A computer implementation of Embodiment 16, wherein the second user interface includes the edit icon, and the method includes displaying an edit window for editing attribute data associated with the subset of one or more molecules when it detects a second user input of selecting the edit icon.

[0089] Embodiment 18. A computer implementation of Embodiment 16, wherein the second user interface includes a data comparison icon, and the method includes displaying a comparison window for comparing attribute data associated with one or more molecules when it detects a second user input of selecting a data comparison icon.

[0090] Embodiment 19. A computer implementation of Embodiment 16, wherein the second user interface includes a map settings icon, and the method includes displaying a map settings window for filtering one or more form icons when a second user input of selecting a map settings icon is detected.

[0091] Embodiment 20. A computer implementation of Embodiment 16, wherein the second user interface includes legend icons, and the method includes displaying a legend window containing one or more form map legends when a second user input of selecting a legend icon is detected.

[0092] Embodiment 21. A computer implementation of Embodiment 16, wherein the second user interface includes a download map icon, and the method includes downloading a form map when it detects a second user input of selecting the download map icon.

[0093] Embodiment 22. A system comprising a display device, at least one computer hardware processor, and at least one non-temporary computer-readable storage medium storing processor-executable instructions, wherein when the processor-executable instructions are executed by the at least one computer hardware processor, the at least one computer hardware processor causes the at least one computer hardware processor to perform a method, the method comprising: displaying a first user interface corresponding to one or more molecules via the display device; and receiving one or more first user inputs associated with one or more molecules via the display device, the one or more first user inputs comprising selecting a subset of one or more molecules; and in response to receiving one or more first user inputs and selecting a subset of one or more molecules, displaying a second user interface corresponding to a form map associated with the subset of one or more molecules via the display device.

[0094] Embodiment 23. The system of Embodiment 22, wherein the form map includes one or more form icons, each of which corresponds to at least one form associated with one or more subsets of molecules.

[0095] Embodiment 24. A system of Embodiment 23, wherein at least one form associated with one or more subsets of molecules comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

[0096] Embodiment 25. The system of Embodiment 23, wherein each of one or more form icons includes a contour shape, and the contour shape corresponds to at least one form associated with one or more subsets of molecules.

[0097] Embodiment 26. The system of Embodiment 23, wherein the form map further includes one or more form arrows, each of which connects at least two form icons.

[0098] Embodiment 27. The system of Embodiment 26, wherein each of one or more form arrows indicates the conversion status between at least two form icons.

[0099] Embodiment 28. A system of Embodiment 26, further comprising receiving one or more second user inputs via a display device, including clicking at least one of a form icon or a form arrow, and in response to receiving one or more second user inputs, displaying one or more form windows via the display device corresponding to attribute data associated with one or more subsets of molecules.

[0100] Embodiment 29. The system of Embodiment 28, wherein the attribute data includes at least one of the following: conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data.

[0101] Embodiment 30. Any one of embodiments 22 to 29, further comprising displaying one or more intermediate molecules associated with one or more subsets of molecules when a first user input of selecting one or more subsets of molecules is detected.

[0102] Embodiment 31. Any one of embodiments 22 to 30, further comprising displaying a login user interface for receiving user authentication information data before displaying a first user interface.

[0103] Embodiment 32. The system of Embodiment 31, wherein the login user interface includes at least one of the following: a SharePoint icon, a feedback icon, an About icon, or a naming convention icon.

[0104] Embodiment 33. The system of Embodiment 32, wherein the login user interface includes a SharePoint icon, and the method further includes displaying the SharePoint website to present a user manual when it detects login user input that selects the SharePoint icon.

[0105] Embodiment 34. The system of Embodiment 32, wherein the login user interface includes a feedback icon, and the method further includes displaying a feedback window for receiving user feedback when it detects login user input that selects a feedback icon.

[0106] Embodiment 35. The system of Embodiment 32, wherein the login user interface includes an About icon, and the method further includes displaying an About window for presenting an introduction when it detects login user input of selecting an About icon.

[0107] Embodiment 36. The system of Embodiment 32, wherein the login user interface includes naming icons, and the method further includes displaying one or more documents associated with a form map when it detects login user input selecting a naming icon.

[0108] Embodiment 37. The system of Embodiment 28, wherein the second user interface includes at least one of the following: an edit icon, a data comparison icon, a map settings icon, a legend icon, or a download map icon.

[0109] Embodiment 38. The system of Embodiment 37, wherein the second user interface includes the edit icon, and the method includes displaying an edit window for editing attribute data associated with one or more subsets of molecules when it detects a second user input of selecting the edit icon.

[0110] Embodiment 39. The system of Embodiment 37, wherein a second user interface includes a data comparison icon, and the method includes displaying a comparison window for comparing attribute data associated with one or more molecules when it detects a second user input of selecting a data comparison icon.

[0111] Embodiment 40. The system of Embodiment 37, wherein a second user interface includes a map settings icon, and the method includes displaying a map settings window for filtering one or more form icons when a second user input of selecting a map settings icon is detected.

[0112] Embodiment 41. The system of Embodiment 37, wherein the second user interface includes legend icons, and the method includes displaying a legend window containing one or more form map legends when a second user input of selecting a legend icon is detected.

[0113] Embodiment 42. The system of Embodiment 37, wherein the second user interface includes a download map icon, and the method includes downloading a form map when it detects a second user input of selecting the download map icon.

[0114] Embodiment 43. At least one non-temporary computer-readable storage medium storing processor-executable instructions, wherein when the processor-executable instructions are executed by at least one computer hardware processor, the method causes at least one computer hardware processor to perform a method, the method comprising: displaying a first user interface corresponding to one or more molecules via a display device; and receiving one or more first user inputs associated with one or more molecules via a display device, the one or more first user inputs including selecting a subset of one or more molecules; and in response to receiving one or more first user inputs and selecting a subset of one or more molecules, the display medium displays a second user interface corresponding to a form map associated with the subset of one or more molecules via a display device.

[0115] Embodiment 44. A form map comprising one or more form icons, each of which corresponds to at least one form associated with one or more subsets of molecules, wherein the form map comprises at least one form, the same as the form map of

[0116] Embodiment 45. At least one non-temporary computer-readable storage medium of Embodiment 44, wherein at least one form associated with the subset of one or more molecules includes at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

[0117] Embodiment 46. At least one non-temporary computer-readable storage medium according to Embodiment 44, wherein each of one or more form icons includes a contour shape, the contour shape corresponds to at least one form associated with one or more subsets of molecules.

[0118] Embodiment 47. A form map further comprising one or more form arrows, each of which connects at least two form icons, in at least one non-temporary computer-readable storage medium of Embodiment 44.

[0119] Embodiment 48. At least one non-temporary computer-readable storage medium according to Embodiment 47, wherein each of one or more form arrows indicates the conversion status between at least two form icons.

[0120] Embodiment 49. At least one non-temporary computer-readable storage medium of Embodiment 47, further comprising receiving one or more second user inputs via a display device, including clicking at least one of a form icon or a form arrow, and in response to receiving one or more second user inputs, displaying one or more form windows via the display device corresponding to attribute data associated with one or more subsets of molecules.

[0121] Embodiment 50. At least one non-temporary computer-readable storage medium according to Embodiment 49, wherein the attribute data includes at least one of the following: conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data.

[0122] Embodiment 51. At least one non-temporary computer-readable storage medium of any one of embodiments 43 to 50, further comprising displaying one or more intermediate molecules associated with one or more subsets of molecules when a first user input of selecting one or more subsets of molecules is detected.

[0123] Embodiment 52. At least one non-temporary computer-readable storage medium of any one of Embodiments 43 to 51, further comprising displaying a login user interface for receiving user authentication information data before displaying a first user interface.

[0124] Embodiment 53. The login user interface includes at least one non-temporary computer-readable storage medium according to Embodiment 52, which includes at least one of the following: a SharePoint icon, a feedback icon, an About icon, or a naming convention icon.

[0125] Embodiment 54. The login user interface includes a SharePoint icon, and the method further includes displaying the SharePoint website to present a user manual when it detects login user input to select the SharePoint icon, according to Embodiment 53, for at least one non-temporary computer-readable storage medium.

[0126] Embodiment 55. At least one non-temporary computer-readable storage medium of Embodiment 53, wherein the login user interface includes a feedback icon, and the method further includes displaying a feedback window for receiving user feedback when it detects login user input that selects a feedback icon.

[0127] Embodiment 56. A login user interface comprising an About icon, the method further comprising displaying an About window for presenting an introduction when it detects login user input of selecting an About icon, the at least one non-temporary computer-readable storage medium of Embodiment 53.

[0128] Embodiment 57. At least one non-temporary computer-readable storage medium of Embodiment 53, wherein the login user interface includes naming icons, and the method further includes displaying one or more documents associated with a form map when it detects login user input selecting a naming icon.

[0129] Embodiment 58. A second user interface comprising at least one non-temporary computer-readable storage medium according to Embodiment 49, including at least one of the following: an edit icon, a data comparison icon, a map settings icon, a legend icon, or a download map icon.

[0130] Embodiment 59. At least one non-temporary computer-readable storage medium according to Embodiment 58, wherein the second user interface includes an edit icon, and the method includes displaying an edit window for editing attribute data associated with one or more subsets of molecules when the second user input of selecting an edit icon is detected.

[0131] Embodiment 60. At least one non-temporary computer-readable storage medium according to Embodiment 58, wherein the second user interface includes a data comparison icon, and the method includes displaying a comparison window for comparing attribute data associated with one or more molecules when a second user input of selecting a data comparison icon is detected.

[0132] Embodiment 61. At least one non-temporary computer-readable storage medium according to Embodiment 58, wherein the second user interface includes a map setting icon, and the method includes displaying a map setting window for filtering one or more form icons when a second user input of selecting a map setting icon is detected.

[0133] Embodiment 62. At least one non-temporary computer-readable storage medium according to Embodiment 58, wherein the second user interface includes legend icons, and the method includes displaying a legend window containing one or more map legends when a second user input of selecting a legend icon is detected.

[0134] Embodiment 63. A second user interface comprising a download map icon, wherein the method includes downloading a form map when a second user input of selecting the download map icon is detected, for at least one non-temporary computer-readable storage medium according to Embodiment 58.

[0135] Embodiment 64. A computer implementation of Embodiment 1, further comprising detecting user input of selecting a report icon from a second user interface, and initiating the download of a form map report of a form map to a display device, wherein the form map report includes a text-based format containing report data corresponding to the form map.

[0136] Embodiment 65. A computer-aided method according to Embodiment 64, wherein the report data includes one or more of the following: molecular structure data, available form literature data, form map data, form data source data, data including one or more methods for measuring one or more molecules or one or more molecular forms, crystallization condition data, interconversion condition data, and / or form characterization data.

[0137] Embodiment 66. A computer implementation of Embodiment 1, further comprising detecting user input of selecting a form specification icon from a second user interface, receiving second user input including specification data for a new molecular form, and, upon receiving approval for the new molecular form, updating one or more molecules to associate them with the new molecular form, wherein the new molecular form is configured to be displayed as a form icon as part of a form map.

[0138] Embodiment 67. A computer-aided method of Embodiment 66, wherein the specified data includes one or more of the following: a group name associated with the novel molecular form, an order associated with the novel molecular form, a composition associated with the novel molecular form, a type associated with the novel molecular form, a reference associated with the novel molecular form, one or more limiting temperatures associated with the novel molecular form, one or more thermographs associated with the novel molecular form, an X-ray powder diffraction (XRPD) pattern associated with the novel molecular form, a form literature associated with the novel molecular form, crystallization conditions associated with the novel molecular form, and / or one or more transformations associated with the novel molecular form.

[0139] Embodiment 68. The system of Embodiment 22, wherein a processor executable instruction, when executed by at least one computer hardware processor, causes at least one computer hardware processor to further detect user input of selecting a report icon from a second user interface, and to start downloading a form map report of the form map to a display device, the form map report including a text-based format containing report data corresponding to the form map.

[0140] Embodiment 69. A system of Embodiment 68, comprising one or more of the following: molecular structure data, available form literature data, form map data, form data source data, data including one or more methods for measuring one or more molecules or one or more molecular forms, crystallization condition data, interconversion condition data, and / or form characterization data.

[0141] Embodiment 70. The system of Embodiment 22, wherein a processor-executable instruction, when executed by at least one computer hardware processor, causes at least one computer hardware processor to further detect user input of selecting a form specification icon from a second user interface, receive a second user input containing specification data for a new molecular form, and upon receiving approval of the new molecular form, updates one or more molecules to associate them with the new molecular form, and the new molecular form is configured to be displayed as a form icon as part of a form map.

[0142] Embodiment 71. The system of Embodiment 70, wherein the specified data includes one or more of the following: a group name associated with the novel molecular form, an order associated with the novel molecular form, a composition associated with the novel molecular form, a type associated with the novel molecular form, a reference associated with the novel molecular form, one or more limiting temperatures associated with the novel molecular form, one or more thermographs associated with the novel molecular form, an X-ray powder diffraction (XRPD) pattern associated with the novel molecular form, a form literature associated with the novel molecular form, crystallization conditions associated with the novel molecular form, and / or one or more transformations associated with the novel molecular form.

[0143] Embodiment 72. A processor-executable instruction, when executed by at least one computer hardware processor, causes at least one computer hardware processor to further detect user input, such as selecting a report icon from a second user interface, and to begin downloading a form map report of the form map to a display device, wherein the form map report is contained in at least one non-temporary computer-readable storage medium of Embodiment 43, which includes a text-based format containing report data corresponding to the form map.

[0144] Embodiment 73. At least one non-temporary computer-readable storage medium according to Embodiment 72, wherein the report data includes one or more of the following: molecular structure data, available form literature data, form map data, form data source data, data including one or more methods for measuring one or more molecules or one or more molecular forms, crystallization condition data, interconversion condition data, and / or form characterization data.

[0145] Embodiment 74. A processor-executable instruction, when executed by at least one computer hardware processor, causes at least one computer hardware processor to further detect user input of selecting a form designation icon from a second user interface, receive a second user input containing designation data for a new molecular form, and upon receiving approval of the new molecular form, to update one or more molecules to associate them with the new molecular form, the new molecular form being displayed as a form icon as part of a form map, wherein the at least one non-temporary computer-readable storage medium of Embodiment 43 is configured.

[0146] Embodiment 75. The specified data is at least one non-temporary computer-readable storage medium of Embodiment 74, wherein the specified data includes one or more of the following: a group name associated with the novel molecular form, an order associated with the novel molecular form, a composition associated with the novel molecular form, a type associated with the novel molecular form, a reference associated with the novel molecular form, one or more limiting temperatures associated with the novel molecular form, one or more thermographs associated with the novel molecular form, an X-ray powder diffraction (XRPD) pattern associated with the novel molecular form, a form literature associated with the novel molecular form, crystallization conditions associated with the novel molecular form, and / or one or more transformations associated with the novel molecular form.

[0147] Embodiment 76. A computer-implemented display method for generating and displaying a molecular digital form map, comprising: storing one or more form icons in computer memory, each defining a molecular form of a molecule, wherein the form icons are configured to be drawn on the display of a display device so as to correspond to one or more contour shapes; storing one or more graphical connections in computer memory for graphically connecting at least two of the one or more form icons, wherein each graphical connection defines a conversion status and / or conversion condition between at least two molecular forms represented by at least two of the one or more form icons; and a graph including one or more contour shapes, generated by one or more processors. A computer-implemented display method comprising: displaying a graphical user interface (GUI) on a display device; receiving input from the GUI by one or more processors, including a selection of at least two of one or more contour shapes and at least one of one or more graphical connections; generating a form map based on the selections by one or more processors, which defines a mapping of molecular forms corresponding to at least two of the one or more contour shapes, the form map further defining generation conditions or intervention conditions that may occur between at least two molecular forms based on the transformation status and / or transformation conditions indicated by one or more graphical connections of the selections; and drawing the form map through the GUI as a graphical representation showing the generation conditions or intervention conditions between at least two molecular forms by one or more processors.

[0148] Embodiment 77. A computer-aided representation method according to Embodiment 76, wherein the molecular form comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

[0149] Embodiment 78. A computer-implemented display method in which, upon selection of one or more form icons, one or more processors are made to display attribute data of molecular forms corresponding to the selected form icons.

[0150] Embodiment 79. A computer-implemented display method according to Embodiment 78, wherein attribute data includes at least one of the following: molecular form conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data.

[0151] Embodiment 80. A computer-implemented display method according to any one of Embodiments 76 to 79, wherein one or more graphical connections include one or more arrows between at least two molecular forms.

[0152] Embodiment 81. A computer-implemented display method of any one of Embodiments 76 to 80, comprising the generation of an intermediate molecule having a molecular form and defined by an intermediate contour shape connected to at least one of contour shapes representing the molecular form by a graphical connection.

[0153] Embodiment 82. A computer-implemented display method according to any one of Embodiments 76 to 81, wherein the form map is configured to be stored in computer memory and accessed from computer memory.

[0154] Embodiment 83. A computer-implemented display method according to any one of Embodiments 76 to 82, wherein the form map is stored in the computer memory of a cloud platform and is accessible via a computer network.

[0155] Embodiment 84. A computer-implemented display method according to any one of Embodiments 76 to 83, wherein the mapping of at least two molecular forms of a form map is stored in computer memory in a formatted file, and the formatted file is configured to be accessed from computer memory to generate or instantiate the form map for display on a GUI of a display device.

[0156] Embodiment 85. A computer-implemented display method of any one of Embodiments 76 to 84, wherein the GUI includes an X-ray powder diffraction (XRPD) dash application, the X-ray powder diffraction (XRPD) dash application is configured to perform one or more of the following: (a) loading XRPD data from a data source into the XRPD dash application; (b) adjusting peak detection parameters in real time and updating the graphical representation and peak detection results; (c) automatically identifying peaks in the XRPD data based on user-specified parameters, and marking the detected peaks within the graphical representation of the XRPD data; (d) listing the detected peaks in a tabular format within the results display module; and / or (e) downloading the list of detected peaks in an exportable format.

[0157] Embodiment 86. A display system configured to generate and display a molecular digital form map, comprising a display device, at least one computer hardware processor, and at least one non-temporary computer-readable storage medium storing processor executable instructions, wherein, when executed by at least one computer hardware processor, the processor executable instructions cause at least one computer hardware processor to store one or more form icons in computer memory, each of which defines a molecular form of a molecule by one or more processors, and the form icons are configured to be drawn on the display of the display device so as to correspond to one or more contour shapes, and one or more computer memories cause one or more graphical connections to be stored in computer memory for graphically connecting at least two of the one or more form icons, and each of the one or more graphical connections is represented by at least two of the one or more form icons. A display system comprising at least one non-temporary computer-readable storage medium, which defines conversion status and / or conversion conditions between at least two molecular forms, causes one or more processors to display a graphical user interface (GUI) including one or more contour shapes on a display device, causes one or more processors to receive input from the GUI including selections of at least two of the one or more contour shapes and at least one of the one or more graphical connections, causes one or more processors to generate a form map that defines mappings of molecular forms corresponding to at least two of the one or more contour shapes, the form map further defines generation or intervention conditions that may occur between at least two molecular forms based on the conversion status and / or conversion conditions indicated by the one or more graphical connections of the selections, and causes one or more processors to draw the form map through the GUI as a graphical representation showing the generation or intervention conditions between at least two molecular forms.

[0158] Embodiment 87. A display system of Embodiment 86, wherein the molecular form comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

[0159] Embodiment 88. A display system according to Embodiment 86 or 87, wherein, upon selection of one or more form icons, one or more processors are caused to display attribute data of a molecular form corresponding to the selected form icon.

[0160] Embodiment 89. A display system of Embodiment 88, wherein attribute data includes at least one of the following: molecular form conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data.

[0161] Embodiment 90. A display system in any one of embodiments 86 to 89, wherein one or more graphical connections include one or more arrows between at least two molecular forms.

[0162] Embodiment 91. A display system of any one of Embodiments 86 to 90, wherein the generation of a form map includes the generation of an intermediate molecule having a molecular form and defined by an intermediate contour shape connected to at least one of the contour shapes representing the molecular form by a graphical connection.

[0163] Embodiment 92. A display system according to any one of Embodiments 86 to 91, wherein the form map is stored in computer memory and configured to be accessed from computer memory.

[0164] Embodiment 93. A display system according to any one of Embodiments 86 to 92, wherein the form map is stored in the computer memory of a cloud platform and is accessible via a computer network.

[0165] Embodiment 94. A display system of any one of Embodiments 86 to 93, wherein the mapping of at least two molecular forms of a form map is stored in computer memory in a formatted file, and the formatted file is configured to be accessed from computer memory to generate or instantiate the form map for display on a GUI of a display device.

[0166] Embodiment 95. A display system according to any one of Embodiments 86 to 94, wherein the GUI includes an X-ray powder diffraction (XRPD) dash application, the X-ray powder diffraction (XRPD) dash application is configured to perform one or more of the following: (a) loading XRPD data from a data source into the XRPD dash application; (b) adjusting peak detection parameters in real time and updating the graphical representation and peak detection results; (c) automatically identifying peaks in the XRPD data based on user-specified parameters, and marking the detected peaks within the graphical representation of the XRPD data; (d) listing the detected peaks in a tabular format within the results display module; and / or (e) downloading the list of detected peaks in an exportable format.

[0167] Embodiment 96. At least one non-temporary computer-readable storage medium storing processor-executable instructions for generating and displaying a molecular digital form map, wherein, when executed by at least one computer hardware processor, the processor-executable instructions cause at least one computer hardware processor to store one or more form icons in computer memory, each of which defines a molecular form of a molecule by one or more processors, the form icons being configured to be drawn on the display of a display device to correspond to one or more contour shapes, and one or more computer memories causing one or more computer memories to store one or more graphical connections in computer memory for graphically connecting at least two of the one or more form icons, each of the one or more graphical connections being a conversion between at least two molecular forms represented by at least two of the one or more form icons At least one non-temporary computer-readable storage medium that defines status and / or conversion conditions, causes one or more processors to display a graphical user interface (GUI) including one or more contour shapes on a display device, causes one or more processors to receive input from the GUI including a selection of at least two of the one or more contour shapes and at least one of the one or more graphical connections, causes one or more processors to generate a form map that defines a mapping of molecular forms corresponding to at least two of the one or more contour shapes, the form map further defines generation or intervention conditions that may occur between at least two molecular forms based on the conversion status and / or conversion conditions indicated by the one or more graphical connections of the selections, and causes one or more processors to draw the form map through the GUI as a graphical representation showing the generation or intervention conditions between at least two molecular forms.

[0168] Embodiment 97. At least one non-temporary computer-readable storage medium according to Embodiment 96, wherein the molecular form comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

[0169] Embodiment 98. At least one non-temporary computer-readable storage medium according to Embodiment 96 or 97, wherein the selection of one or more form icons causes one or more processors to display attribute data of molecular forms corresponding to the selected form icons.

[0170] Embodiment 99. At least one non-temporary computer-readable storage medium according to Embodiment 98, wherein the attribute data includes at least one of the following: molecular form conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data.

[0171] Embodiment 100. At least one non-temporary computer-readable storage medium according to any one of Embodiments 96 to 99, wherein one or more graphical connections include one or more arrows between at least two molecular forms.

[0172] Embodiment 101. Form map generation comprises generating an intermediate molecule defined by an intermediate contour shape having a form and connected by a graphical connection to at least one contour shape representing a molecular form, in any one of Embodiments 96 to 100, on at least one non-temporary computer-readable storage medium.

[0173] Embodiment 102. A form map is stored in computer memory and configured to be accessed from computer memory, on at least one non-temporary computer-readable storage medium according to any one of Embodiments 96 to 101.

[0174] Embodiment 103. The form map is stored in the computer memory of a cloud platform and is accessible via a computer network in at least one non-temporary computer-readable storage medium according to any one of Embodiments 96 to 102.

[0175] Embodiment 104. At least one non-temporary computer-readable storage medium of any one of Embodiments 96 to 103, wherein the mapping of at least two molecular forms of the form map is stored in computer memory in a formatted file, and the formatted file is configured to be accessed from computer memory to generate or instantiate the form map for display on a GUI of a display device.

[0176] Embodiment 105. A GUI comprising an X-ray powder diffraction (XRPD) dash application, the X-ray powder diffraction (XRPD) dash application being configured to perform one or more of the following: (a) loading XRPD data from a data source into the XRPD dash application; (b) adjusting peak detection parameters in real time and updating the graphical representation and peak detection results; (c) automatically identifying peaks in the XRPD data based on user-specified parameters, with detected peaks marked within the graphical representation of the XRPD data; (d) listing the detected peaks in a tabular format within the results display module; and / or (e) downloading the list of detected peaks in an exportable format, wherein the GUI comprises at least one non-temporary computer-readable storage medium as in any one of Embodiments 96 to 104.

[0177] Additional matters The embodiments described above can be implemented in any of a number of ways. For example, the embodiments may be implemented using hardware, software, or a combination thereof. If implemented in software, the software code can run on any suitable processor (e.g., a microprocessor) or set of processors, whether it is provided on a single computing device or distributed across multiple computing devices. It should be understood that any component or set of components that performs the above functions can generally be thought of as one or more controllers that control the above functions. One or more controllers can be implemented in various ways, such as dedicated hardware or general-purpose hardware (e.g., one or more processors) programmed to perform the above functions using microcode or software.

[0178] In this regard, it should be understood that one implementation of the embodiments described herein, when executed on one or more processors, includes at least one computer-readable storage medium (e.g., RAM, ROM, EEPROM, flash memory or other memory technology, CD-ROM, digital versatile disk (DVD) or other optical disk storage device, magnetic cassette, magnetic tape, magnetic disk storage device or other magnetic storage device, or other tangible non-temporary computer-readable storage medium) encoded with a computer program (i.e., a plurality of executable instructions) that performs the functions of one or more embodiments thereof. The computer-readable medium may be portable so that the program stored therein can be loaded onto any computing device in order to implement the embodiments of the technology described herein. Furthermore, it should be understood that references to computer programs that perform any of the functions described above at runtime are not limited to application programs that run on a host computer. Rather, in this specification, the terms computer program and software are used in a general sense to refer to any type of computer code (e.g., application software, firmware, microcode or any other form of computer instructions) that can be used to program one or more processors to implement the embodiments of the technology described herein.

[0179] The above-mentioned descriptions of implementations are illustrative and illustrative, and are not intended to be exhaustive or to limit implementation forms to the exact form disclosed. Modifications and changes are possible in light of the above teachings or can be derived from implementation practice. In other embodiments, the methods shown in these figures may include fewer operations, different operations, different orders of operations, and / or additional operations. Furthermore, independent blocks may be executed in parallel.

[0180] It will be understood that the exemplary embodiments described above can be implemented in various forms of software, firmware, and hardware in the implementation shown in the figure. Furthermore, specific parts of the implementation can be implemented as “modules” that perform one or more functions. These modules may include hardware such as processors, application-specific integrated circuits (ASICs), or field-programmable gate arrays (FPGAs), or combinations of hardware and software.

[0181] While several aspects and embodiments of the technology described herein have been described, it will be understood that those skilled in the art will readily conceive of various variations, modifications, and improvements. Such variations, modifications, and improvements are intended to be made within the spirit and scope of the technology described herein. For example, those skilled in the art will readily imagine various other means and / or structures to perform the functions described herein and / or to obtain the results and / or one or more advantages, and each such variation and / or modification will be considered to be within the scope of the embodiments described herein. Those skilled in the art will recognize or confirm many equivalents to the specific embodiments described herein by mere routine experimentation. Thus, it will be understood that the embodiments described herein are presented for illustrative purposes only, and within the scope of the appended claims and their equivalents, embodiments of the present invention can be carried out in ways different from those specifically described. Furthermore, any combination of two or more features, systems, articles, materials, kits, and / or methods described herein is included in the scope of this disclosure, provided that such features, systems, articles, materials, kits, and / or methods are not contradictory to each other.

[0182] The embodiments described above can be implemented in any of a number of ways. One or more aspects and embodiments of the present disclosure involving the implementation of a process or method utilize program instructions executable by a device (e.g., a computer, a processor, or other device) to perform or control the execution of the process or method. In this regard, various inventive concepts can be embodied as computer-readable storage media (or multiple computer-readable storage media) (e.g., computer memory, one or more floppy disks, compact disks, optical disks, magnetic tapes, flash memory, field-programmable gate arrays, or circuit configurations of other semiconductor devices, or other tangible computer storage media) encoded by one or more programs that, when executed on one or more computers or other processors, perform a method of implementing one or more of the various embodiments described above. The computer-readable media may be portable, and the programs stored therein can be loaded onto one or more different computers or other processors to implement the various embodiments described above. In some embodiments, the computer-readable media may be non-temporary media.

[0183] In this specification, the terms “program” or “software” are used in a general sense to refer to any type of computer code or set of computer executable instructions that can be used to program a computer or other processor to implement the various embodiments described above. Furthermore, according to one embodiment, it will be understood that one or more computer programs that perform the methods of the Disclosure at runtime do not need to reside on a single computer or processor, but can be modularly distributed among multiple different computers or processors to implement the various embodiments of the Disclosure.

[0184] Computer executable instructions can take many forms, such as program modules, that are executed by one or more computers or other devices. Generally, program modules include routines, programs, objects, components, data structures, etc., that perform specific tasks or implement specific abstract data types. Typically, the functions of program modules can be combined and distributed as needed in various embodiments.

[0185] Data structures can also be stored in computer-readable media in any suitable format. For simplicity of explanation, a data structure can be described as having fields that are associated by their location within the data structure. Such relationships can also be achieved by assigning locations in the computer-readable media to the memory of the fields, which convey the relationships between the fields. However, any suitable mechanism can be used to establish relationships between the information within the fields of a data structure, including the use of pointers, tags, or other mechanisms for establishing relationships between data elements.

[0186] When implemented in software, the software code can run on any suitable processor or set of processors, whether it is provided on a single computer or distributed across multiple computers.

[0187] A computer may also have one or more input and output devices. These devices may, among other things, be used to display a user interface. Examples of output devices that can be used to provide a user interface include printers or display screens for visually displaying output, and speakers or other sound-generating devices for audibly displaying output. Examples of input devices that can be used for a user interface include keyboards and mice, touchpads, digital tablets, and other pointing devices. As another example, a computer may receive input information in the form of speech recognition or other voice formats.

[0188] Such computers may be interconnected by one or more networks of any appropriate form, such as wide area networks including local area networks or enterprise networks, and intelligent networks (IN) or the Internet. Such networks may be based on any appropriate technology, operate according to any appropriate protocol, and may include wireless networks, wired networks or fiber optic networks.

[0189] As described, some embodiments may also be embodied as one or more methods. The actions performed as part of a method can be ordered in any suitable manner. Thus, embodiments may be constructed in which the actions are performed in an order different from that shown, which may include performing several actions simultaneously, even if they are shown as sequential actions in the exemplary embodiments.

[0190] All definitions defined and used herein should be understood to take precedence over dictionary definitions, document definitions incorporated by reference, and / or the ordinary meanings of the defined terms.

[0191] As used herein and in the claims, the indefinite articles “a” and “an” should be understood to mean “at least one” unless explicitly stated otherwise.

[0192] The terms “and / or” as used herein and in the claims should be understood to mean “either or both” of the elements thus combined, that is, elements that exist sometimes associatively and other times separately. Multiple elements listed using “and / or” should be interpreted similarly, that is, “one or more” of the elements thus connected. In addition to the elements specifically identified in the “and / or” clause, other elements may exist at will, regardless of whether they are related to those specifically identified elements. Thus, as a non-restrictive example, a reference to “A and / or B” when used in combination with open-ended language such as “including” may refer in one embodiment only to A (including elements other than B at will), in another embodiment only to B (including elements other than A at will), and in yet another embodiment both to A and B (including other elements at will), and so on.

[0193] As used herein and in the claims, the phrase “at least one” used in reference to a list of one or more elements should be understood to mean at least one element selected from any one or more elements in the list of elements, but not necessarily including at least one of each element specifically described in the list of elements, nor excluding any combination of elements in the list of elements. This definition also allows for the presence of elements other than those specifically identified in the list of elements to which the phrase “at least one” refers, regardless of whether they are related to the specifically identified elements, at the discretion of the definition. Therefore, as a non-restrictive example, “at least one of A and B” (or equivalently “at least one of A or B” or equivalently “at least one of A and / or B”) could, in one embodiment, refer to at least one (optionally including multiple) A where B is absent (and optionally including elements other than B); in another embodiment, refer to at least one (optionally including multiple) B where A is absent (and optionally including elements other than A); and in yet another embodiment, refer to at least one (optionally including multiple) A and at least one (optionally including multiple) B (and optionally including other elements), etc.

[0194] In the claims and the above-mentioned specification, all transitional phrases such as “include,” “incorporate,” “have,” “possess,” “contain,” “accompany,” “hold,” and “compose” are understood to be open-ended, meaning they include but are not limited to. Only the transitional phrases “consist of” and “essentially consist of” are closed or semi-closed transitional phrases, respectively.

[0195] The terms “approximately,” “substantially,” and “about” may be used in some embodiments to mean within ±20% of the target value, within ±10% of the target value, within ±5% of the target value, and within ±2% of the target value. The terms “approximately,” “substantially,” and “about” may include the target value.

Claims

1. On the display device, To display a first user interface corresponding to one or more molecules via the aforementioned display device, Receiving one or more first user inputs associated with the one or more molecules via the display device, wherein the one or more first user inputs include selecting a subset of the one or more molecules, In response to selecting the subset of one or more molecules, a second user interface corresponding to the form map associated with the subset of one or more molecules is displayed via the display device. A computer implementation method, including

2. The computer implementation method according to claim 1, wherein the form map includes one or more form icons, and each of the one or more form icons corresponds to at least one form associated with the one or more subsets of molecules.

3. The computer-aided method according to claim 2, wherein the at least one form associated with the subset of the one or more molecules comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

4. The computer implementation method according to claim 2, wherein each of the one or more form icons includes a contour shape, and the contour shape corresponds to the at least one form associated with the subset of the one or more molecules.

5. The computer implementation method according to claim 2, wherein the form map further includes one or more form arrows, each of which connects at least two form icons.

6. The computer implementation method according to claim 5, wherein each of the one or more form arrows represents a conversion status between the at least two form icons.

7. Receiving one or more second user inputs via the display device, including clicking at least one of the form icons or form arrows, In response to receiving one or more second user inputs, the display device displays one or more form windows corresponding to attribute data associated with the subset of the one or more molecules, The computer implementation method according to claim 5, further comprising:

8. The computer implementation method according to claim 7, wherein the attribute data includes at least one of conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data.

9. A computer implementation according to any one of claims 1 to 7, further comprising displaying one or more intermediate molecules associated with the subset of the one or more molecules when detecting a first user input that selects the subset of the one or more molecules.

10. A computer implementation according to any one of claims 1 to 9, further comprising displaying a login user interface for receiving user authentication information data before displaying the first user interface.

11. The computer implementation method according to claim 10, wherein the login user interface includes at least one of a sharepoint icon, a feedback icon, an about icon, or a naming convention icon.

12. The computer implementation method according to claim 11, wherein the login user interface includes the sharepoint icon, and the method further includes displaying the sharepoint website to present a user manual when it detects login user input of selecting the sharepoint icon.

13. The computer implementation of claim 11, wherein the login user interface includes the feedback icon, and the method further includes displaying a feedback window for receiving user feedback when it detects login user input to select the feedback icon.

14. The computer implementation method according to claim 11, wherein the login user interface includes the About icon, and the method further includes displaying an About window for presenting an introduction when it detects login user input to select the About icon.

15. The computer implementation method according to claim 11, wherein the login user interface includes the naming icon, and the method further includes displaying one or more documents associated with the form map when it detects login user input selecting the naming icon.

16. The computer implementation method according to claim 7, wherein the second user interface includes at least one of the following: an edit icon, a data comparison icon, a map settings icon, a legend icon, or a download map icon.

17. The computer implementation of claim 16, wherein the second user interface includes the edit icon, and the method includes displaying an edit window for editing the attribute data associated with the subset of one or more molecules when the second user input of selecting the edit icon is detected.

18. The computer implementation of claim 16, wherein the second user interface includes the data comparison icon, and the method includes displaying a comparison window for comparing the attribute data associated with one or more molecules when it detects the second user input of selecting the data comparison icon.

19. The computer implementation of claim 16, wherein the second user interface includes the map setting icon, and the method includes displaying a map setting window for filtering one or more form icons when it detects the second user input of selecting the map setting icon.

20. The computer implementation method according to claim 16, wherein the second user interface includes the legend icons, and the method includes displaying a legend window containing one or more form map legends when the second user input of selecting the legend icons is detected.

21. The computer implementation method according to claim 16, wherein the second user interface includes the download map icon, and the method includes downloading the form map when it detects the second user input of selecting the download map icon.

22. Display device and, At least one computer hardware processor, A non-temporary computer-readable storage medium storing processor-executable instructions, wherein, when the processor-executable instructions are executed by the at least one computer hardware processor, the at least one computer hardware processor causes the at least one computer hardware processor to perform a method, and the method is To display a first user interface corresponding to one or more molecules via the aforementioned display device, Receiving one or more first user inputs associated with the one or more molecules via the display device, wherein the one or more first user inputs include selecting a subset of the one or more molecules, In response to selecting the subset of one or more molecules, a second user interface corresponding to the form map associated with the subset of one or more molecules is displayed via the display device. including, At least one non-temporary computer-readable storage medium, A system that includes this.

23. The system according to claim 22, wherein the form map includes one or more form icons, each of which corresponds to at least one form associated with the one or more subsets of molecules.

24. The system according to claim 23, wherein the at least one form associated with the subset of the one or more molecules comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

25. The system according to claim 23, wherein each of the one or more form icons includes a contour shape, the contour shape corresponds to the at least one form associated with the subset of the one or more molecules.

26. The system according to claim 23, wherein the form map further includes one or more form arrows, each of which connects at least two form icons.

27. The system according to claim 26, wherein each of the one or more form arrows indicates the conversion status between the at least two form icons.

28. Receiving one or more second user inputs via the display device, including clicking at least one of the form icons or form arrows, In response to receiving one or more second user inputs, the display device displays one or more form windows corresponding to attribute data associated with the subset of the one or more molecules, The system according to claim 26, further comprising:

29. The system according to claim 28, wherein the attribute data includes at least one of conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data.

30. The system according to any one of claims 22 to 29, further comprising displaying one or more intermediate molecules associated with the subset of the one or more molecules when detecting a first user input that selects the subset of the one or more molecules.

31. The system according to any one of claims 22 to 30, further comprising displaying a login user interface for receiving user authentication information data before displaying the first user interface.

32. The system according to claim 31, wherein the login user interface includes at least one of a sharepoint icon, a feedback icon, an about icon, or a naming icon.

33. The system according to claim 32, wherein the login user interface includes the sharepoint icon, and the method further includes displaying the sharepoint website to present a user manual when it detects login user input of selecting the sharepoint icon.

34. The system according to claim 32, wherein the login user interface includes the feedback icon, and the method further includes displaying a feedback window for receiving user feedback when it detects login user input to select the feedback icon.

35. The system according to claim 32, wherein the login user interface includes the About icon, and the method further includes displaying an About window for presenting an introduction when it detects login user input of selecting the About icon.

36. The system according to claim 32, wherein the login user interface includes the naming icon, and the method further includes displaying one or more documents associated with the form map when it detects login user input selecting the naming icon.

37. The system according to claim 28, wherein the second user interface includes at least one of an edit icon, a data comparison icon, a map settings icon, a legend icon, or a download map icon.

38. The system according to claim 37, wherein the second user interface includes the edit icon, and the method includes displaying an edit window for editing the attribute data associated with the subset of one or more molecules when the second user input of selecting the edit icon is detected.

39. The system according to claim 37, wherein the second user interface includes the data comparison icon, and the method includes displaying a comparison window for comparing the attribute data associated with one or more molecules when it detects the second user input of selecting the data comparison icon.

40. The system according to claim 37, wherein the second user interface includes the map setting icon, and the method includes displaying a map setting window for filtering one or more form icons when it detects the second user input of selecting the map setting icon.

41. The system according to claim 37, wherein the second user interface includes the legend icons, and the method includes displaying a legend window containing one or more form map legends when the second user input of selecting the legend icons is detected.

42. The system according to claim 37, wherein the second user interface includes the download map icon, and the method includes downloading the form map when the second user input of selecting the download map icon is detected.

43. A non-temporary computer-readable storage medium storing processor-executable instructions, wherein, when the processor-executable instructions are executed by at least one computer hardware processor, the at least one computer hardware processor causes the computer hardware processor to perform a method, and the method is To display a first user interface corresponding to one or more molecules via a display device, Receiving one or more first user inputs associated with the one or more molecules via the display device, wherein the one or more first user inputs include selecting a subset of the one or more molecules, In response to selecting the subset of one or more molecules, a second user interface corresponding to the form map associated with the subset of one or more molecules is displayed via the display device. including, At least one non-temporary computer-readable storage medium.

44. The form map includes one or more form icons, each of which corresponds to at least one form associated with the subset of the one or more molecules, according to claim 43, for at least one non-temporary computer-readable storage medium.

45. The at least one non-temporary computer-readable storage medium according to claim 44, wherein the at least one form associated with the subset of the one or more molecules comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

46. The at least one non-temporary computer-readable storage medium according to claim 44, wherein each of the one or more form icons includes a contour shape, the contour shape corresponds to the at least one form associated with the one or more subsets of molecules.

47. The form map further includes one or more form arrows, each of which connects at least two form icons, for at least one non-temporary computer-readable storage medium according to claim 44.

48. The at least one non-temporary computer-readable storage medium according to claim 47, wherein each of the one or more form arrows indicates the conversion status between the at least two form icons.

49. Receiving one or more second user inputs via the display device, including clicking at least one of the form icons or form arrows, In response to receiving one or more second user inputs, the display device displays one or more form windows corresponding to attribute data associated with the subset of the one or more molecules, The at least one non-temporary computer-readable storage medium according to claim 47, further comprising:

50. The at least one non-temporary computer-readable storage medium according to claim 49, wherein the attribute data includes at least one of conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data.

51. The at least one non-temporary computer-readable storage medium according to any one of claims 43 to 50, further comprising displaying one or more intermediate molecules associated with the subset of the one or more molecules when detecting a first user input that selects the subset of the one or more molecules.

52. A non-temporary computer-readable storage medium according to any one of claims 43 to 51, further comprising displaying a login user interface for receiving user authentication information data before displaying the first user interface.

53. The login user interface includes at least one of a sharepoint icon, a feedback icon, an about icon, or a naming convention icon, for at least one non-temporary computer-readable storage medium according to claim 52.

54. The login user interface includes the sharepoint icon, and the method further includes displaying the sharepoint website to present a user manual when it detects login user input of selecting the sharepoint icon, according to claim 53.

55. The login user interface includes the feedback icon, and the method further includes displaying a feedback window for receiving user feedback when it detects login user input selecting the feedback icon, according to claim 53, for at least one non-temporary computer-readable storage medium.

56. The login user interface includes the About icon, and the method further includes displaying an About window for presenting an introduction when it detects login user input of selecting the About icon, according to claim 53, for at least one non-temporary computer-readable storage medium.

57. The login user interface includes the naming icon, and the method further includes displaying one or more documents associated with the form map when it detects login user input selecting the naming icon, according to claim 53, for at least one non-temporary computer-readable storage medium.

58. The at least one non-temporary computer-readable storage medium according to claim 49, wherein the second user interface includes at least one of the following: an edit icon, a data comparison icon, a map settings icon, a legend icon, or a download map icon.

59. The method according to claim 58, wherein the second user interface includes the edit icon, and the method includes displaying an edit window for editing the attribute data associated with the subset of one or more molecules when the second user input of selecting the edit icon is detected.

60. The method according to claim 58, wherein the second user interface includes the data comparison icon, and the method includes displaying a comparison window for comparing the attribute data associated with one or more molecules when the second user input of selecting the data comparison icon is detected.

61. The method according to claim 58, wherein the second user interface includes the map setting icon, and the method includes displaying a map setting window for filtering one or more form icons when the second user input of selecting the map setting icon is detected.

62. The method according to claim 58, wherein the second user interface includes the legend icons, and the method includes displaying a legend window containing one or more map legends when the second user input of selecting the legend icons is detected.

63. The method according to claim 58, wherein the second user interface includes the download map icon, and the method includes downloading the form map when the second user input of selecting the download map icon is detected.

64. Detecting user input to select a report icon from the second user interface, The process involves initiating the download of the form map report of the form map to the display device, wherein the form map report includes a text-based format containing report data corresponding to the form map. The computer implementation method according to claim 1, further comprising:

65. The computer implementation method according to claim 64, wherein the report data includes one or more of the following: molecular structure data, available form literature data, form map data, form data source data, data including one or more methods for measuring the one or more molecules or one or more molecular forms, crystallization condition data, interconversion condition data, and / or form characterization data.

66. The process involves detecting user input from the second user interface by selecting a form specification icon, Receiving a second user input that includes the specified data for the new molecular form, Upon receiving approval for the aforementioned new molecular form, the update of one or more molecules to associate them with the aforementioned new molecular form, wherein the aforementioned new molecular form is configured to be displayed as a form icon as part of the form map, and the update of one or more molecules is as follows: The computer implementation method according to claim 1, further comprising:

67. The computer implementation method according to claim 66, wherein the specified data includes one or more of the following: a group name associated with the novel molecular form, an order associated with the novel molecular form, a composition associated with the novel molecular form, a type associated with the novel molecular form, a reference associated with the novel molecular form, one or more limiting temperatures associated with the novel molecular form, one or more thermographs associated with the novel molecular form, an X-ray powder diffraction (XRPD) pattern associated with the novel molecular form, a form document associated with the novel molecular form, crystallization conditions associated with the novel molecular form, and / or one or more transformations associated with the novel molecular form.

68. When the processor-executable instruction is executed by the at least one computer hardware processor, the at least one computer hardware processor further... The system detects user input from the second user interface, where the user selects a report icon. The download of the form map report of the form map to the display device is initiated, and the form map report includes a text-based format containing report data corresponding to the form map. The system according to claim 22.

69. The system according to claim 68, wherein the report data includes one or more of the following: molecular structure data, available form literature data, form map data, form data source data, data including one or more methods for measuring the one or more molecules or one or more molecular forms, crystallization condition data, interconversion condition data, and / or form characterization data.

70. When the processor-executable instruction is executed by the at least one computer hardware processor, the at least one computer hardware processor further... The second user interface detects user input by selecting a form specification icon. The system receives a second user input containing the specified data for the new molecular form. The system according to claim 22, wherein upon receiving approval for the novel molecular form, the system updates one or more molecules to associate them with the novel molecular form, and the novel molecular form is configured to be displayed as a form icon as part of the form map.

71. The system according to claim 70, wherein the specified data includes one or more of the following: a group name associated with the novel molecular form, an order associated with the novel molecular form, a composition associated with the novel molecular form, a type associated with the novel molecular form, a reference associated with the novel molecular form, one or more limiting temperatures associated with the novel molecular form, one or more thermographs associated with the novel molecular form, a powder X-ray diffraction (XRPD) pattern associated with the novel molecular form, a form literature associated with the novel molecular form, crystallization conditions associated with the novel molecular form, and / or one or more transformations associated with the novel molecular form.

72. When the processor-executable instruction is executed by the at least one computer hardware processor, the at least one computer hardware processor further... The system detects user input from the second user interface, where the user selects a report icon. The download of the form map report of the form map to the display device is initiated, and the form map report includes a text-based format containing report data corresponding to the form map. The at least one non-temporary computer-readable storage medium according to claim 43.

73. The report data comprises one or more of the following: molecular structure data, available form literature data, form map data, form data source data, data including one or more methods for measuring the one or more molecules or one or more molecular forms, crystallization condition data, interconversion condition data, and / or form characterization data, in at least one non-temporary computer-readable storage medium according to claim 72.

74. When the processor-executable instruction is executed by the at least one computer hardware processor, the at least one computer hardware processor further... The second user interface detects user input by selecting a form specification icon. The system receives a second user input containing the specified data for the new molecular form. The at least one non-temporary computer-readable storage medium according to claim 43, wherein upon receiving approval of the novel molecular form, the medium updates one or more molecules to associate them with the novel molecular form, and the novel molecular form is configured to be displayed as a form icon as part of the form map.

75. The specified data comprises one or more of the following: a group name associated with the novel molecular form, an order associated with the novel molecular form, a composition associated with the novel molecular form, a type associated with the novel molecular form, a reference associated with the novel molecular form, one or more limiting temperatures associated with the novel molecular form, one or more thermographs associated with the novel molecular form, an X-ray powder diffraction (XRPD) pattern associated with the novel molecular form, a form document associated with the novel molecular form, crystallization conditions associated with the novel molecular form, and / or one or more transformations associated with the novel molecular form, according to claim 74, for at least one non-temporary computer-readable storage medium.

76. A computer-implemented display method for generating and displaying molecular digital form maps, The method involves storing one or more form icons in computer memory, each defining a molecular form of a molecule by one or more processors, wherein the form icons are configured to be drawn on the display of a display device so as to correspond to one or more contour shapes. The computer memory contains one or more graphical connections for graphically connecting at least two of the one or more form icons, wherein each of the one or more graphical connections defines and stores the conversion status and / or conversion conditions between at least two molecular forms represented by the at least two of the one or more form icons. The one or more processors are used to display a graphical user interface (GUI) including the one or more contour shapes on the display device, The one or more processors receive an input from the GUI that includes a selection of at least two of the one or more contour shapes and at least one of the one or more graphical connections, Based on the selection by the one or more processors, a form map is generated that defines a mapping of molecular forms corresponding to at least two of the one or more contour shapes, wherein the form map further defines possible generation conditions or intervention conditions between the at least two molecular forms based on the conversion status and / or conversion conditions indicated by the one or more graphical connections of the selection. The one or more processors render the form map through the GUI as a graphical representation of the generation conditions or intervention conditions between at least two molecular forms, A computer-based display method, including the above.

77. The computer-implemented display method according to claim 76, wherein the molecular form comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

78. The computer-implemented display method according to claim 76 or 77, wherein, upon selection of one or more form icons, one or more processors are instructed to display attribute data of the molecular form corresponding to the selected form icon.

79. The computer-implemented display method according to claim 78, wherein the attribute data includes at least one of the conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data of the molecular form.

80. The computer-implemented display method according to any one of claims 76 to 79, wherein the one or more graphical connections include one or more arrows between at least two molecular forms.

81. The computer-implemented display method according to any one of claims 76 to 80, wherein the generation of the form map includes the generation of an intermediate molecule having a molecular form and defined by an intermediate contour shape connected to at least one of the contour shapes representing the molecular form by a graphical connection.

82. The computer implementation display method according to any one of claims 76 to 81, wherein the form map is configured to be stored in the computer memory and accessed from the computer memory.

83. The computer-implemented display method according to any one of claims 76 to 82, wherein the form map is stored in the computer memory of a cloud platform and is accessible via a computer network.

84. The computer-implemented display method according to any one of claims 76 to 83, wherein the mapping of at least two molecular forms of the form map is stored in the computer memory in a formatted file, and the formatted file is configured to be accessed from the computer memory to generate or instantiate the form map for display on the GUI of the display device.

85. A computer-implemented display method according to any one of claims 76 to 84, wherein the GUI includes an X-ray powder diffraction (XRPD) dash application, and the X-ray powder diffraction (XRPD) dash application is configured to perform one or more of the following: (a) loading XRPD data from a data source into the XRPD dash application; (b) adjusting peak detection parameters in real time and updating the graphical representation and peak detection results; (c) automatically identifying peaks in the XRPD data based on user-specified parameters, and marking the detected peaks within the graphical representation of the XRPD data; (d) listing the detected peaks in a tabular format within a results display module; and / or (e) downloading the list of detected peaks in an exportable format.

86. A display system configured to generate and display molecular digital form maps, Display device and, At least one computer hardware processor, A non-temporary computer-readable storage medium storing processor-executable instructions, wherein, when the processor-executable instructions are executed by the at least one computer hardware processor, the at least one computer hardware processor receives One or more processors store one or more form icons in computer memory, each defining a molecular form of a molecule, and these form icons are configured to be drawn on the display of a display device so as to correspond to one or more contour shapes. The computer memory of one or more computer memories stores in the computer memory one or more graphical connections for graphically connecting at least two of the one or more form icons, and each of the one or more graphical connections defines a conversion status and / or conversion condition between at least two molecular forms represented by the at least two of the one or more form icons. The one or more processors cause the graphical user interface (GUI) including the one or more contour shapes to be displayed on the display device. The one or more processors cause the GUI to receive an input including a selection of at least two of the one or more contour shapes and at least one of the one or more graphical connections. Based on the selection by the one or more processors, a form map is generated that defines a mapping of molecular forms corresponding to at least two of the one or more contour shapes, and the form map further defines possible generation conditions or intervention conditions that may occur between the at least two molecular forms, based on the conversion status and / or conversion conditions indicated by the one or more graphical connections of the selection. The form map is rendered via the GUI by one or more processors as a graphical representation of the generation conditions or intervention conditions between at least two molecular forms. At least one non-temporary computer-readable storage medium, A display system including this.

87. The display system according to claim 86, wherein the molecular form comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

88. The display system according to claim 86 or 87, wherein, upon selection of one or more form icons, one or more processors are caused to display attribute data of a molecular form corresponding to the selected form icon.

89. The display system according to claim 88, wherein the attribute data includes at least one of the following: conversion conditions for the molecular form, limiting temperature, crystallization conditions, form literature, or characterization data.

90. The display system according to any one of claims 86 to 89, wherein the one or more graphical connections include one or more arrows between at least two molecular forms.

91. The display system according to any one of claims 86 to 90, wherein the generation of the form map includes the generation of an intermediate molecule having a molecular form and defined by an intermediate contour shape connected to at least one of the contour shapes representing the molecular form by a graphical connection.

92. The display system according to any one of claims 86 to 91, wherein the form map is configured to be stored in the computer memory and accessed from the computer memory.

93. The display system according to any one of claims 86 to 92, wherein the form map is stored in the computer memory of a cloud platform and is accessible via a computer network.

94. The display system according to any one of claims 86 to 93, wherein the mapping of at least two molecular forms of the form map is stored in the computer memory in a formatted file, and the formatted file is configured to be accessed from the computer memory to generate or instantiate the form map for display on the GUI of the display device.

95. A display system according to any one of claims 86 to 94, wherein the GUI includes an X-ray powder diffraction (XRPD) dash application, and the X-ray powder diffraction (XRPD) dash application is configured to perform one or more of the following: (a) loading XRPD data from a data source into the XRPD dash application; (b) adjusting peak detection parameters in real time and updating the graphical representation and peak detection results; (c) automatically identifying peaks in the XRPD data based on user-specified parameters, and marking the detected peaks within the graphical representation of the XRPD data; (d) listing the detected peaks in a tabular format within a results display module; and / or (e) downloading the list of detected peaks in an exportable format.

96. A non-temporary computer-readable storage medium storing processor-executable instructions for generating and displaying molecular digital form maps, wherein, when the processor-executable instructions are executed by the at least one computer hardware processor, the at least one computer hardware processor is configured to: One or more processors store one or more form icons in computer memory, each defining a molecular form of a molecule, and these form icons are configured to be drawn on the display of a display device so as to correspond to one or more contour shapes. The computer memory of one or more computer memories stores in the computer memory one or more graphical connections for graphically connecting at least two of the one or more form icons, and each of the one or more graphical connections defines a conversion status and / or conversion condition between at least two molecular forms represented by the at least two of the one or more form icons. The one or more processors cause the graphical user interface (GUI) including the one or more contour shapes to be displayed on the display device. The one or more processors cause the GUI to receive an input including a selection of at least two of the one or more contour shapes and at least one of the one or more graphical connections. Based on the selection by the one or more processors, a form map is generated that defines a mapping of molecular forms corresponding to at least two of the one or more contour shapes, and the form map further defines possible generation conditions or intervention conditions that may occur between the at least two molecular forms, based on the conversion status and / or conversion conditions indicated by the one or more graphical connections of the selection. The form map is rendered via the GUI by one or more processors as a graphical representation of the generation conditions or intervention conditions between at least two molecular forms. At least one non-temporary computer-readable storage medium.

97. The at least one non-temporary computer-readable storage medium according to claim 96, wherein the molecular form comprises at least one amorphous, free, solvate, cocrystal, salt, or polymorph.

98. The at least one non-temporary computer-readable storage medium according to claim 96 or 97, wherein the selection of one or more form icons causes one or more processors to display attribute data of a molecular form corresponding to the selected form icon.

99. The at least one non-temporary computer-readable storage medium according to claim 98, wherein the attribute data includes at least one of the conversion conditions, limiting temperature, crystallization conditions, form literature, or characterization data of the molecular form.

100. The at least one non-temporary computer-readable storage medium according to any one of claims 96 to 99, wherein the one or more graphical connections include one or more arrows between at least two molecular forms.

101. The generation of the form map includes the generation of an intermediate molecule having a form and defined by an intermediate contour shape connected to at least one of the contour shapes representing the molecular form by a graphical connection, the at least one non-temporary computer-readable storage medium according to any one of claims 96 to 100.

102. The form map is stored in the computer memory and configured to be accessed from the computer memory, wherein at least one non-temporary computer-readable storage medium is according to any one of claims 96 to 101.

103. The form map is stored in the computer memory of a cloud platform and is accessible via a computer network, wherein at least one non-temporary computer-readable storage medium is according to any one of claims 96 to 102.

104. The mapping of at least two molecular forms of the form map is stored in the computer memory in a formatted file, and the formatted file is configured to be accessed from the computer memory to generate or instantiate the form map for display on the GUI of the display device, the at least one non-temporary computer-readable storage medium according to any one of claims 96 to 103.

105. At least one non-temporary computer-readable storage medium according to any one of claims 96 to 104, wherein the GUI includes an X-ray powder diffraction (XRPD) dash application, and the X-ray powder diffraction (XRPD) dash application is configured to perform one or more of the following: (a) loading XRPD data from a data source into the XRPD dash application; (b) adjusting peak detection parameters in real time and updating the graphical representation and peak detection results; (c) automatically identifying peaks in the XRPD data based on user-specified parameters, and marking the detected peaks within the graphical representation of the XRPD data; (d) listing the detected peaks in a tabular format within a results display module; and / or (e) downloading the list of detected peaks in an exportable format.

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