Method, device, computer equipment and storage medium for constructing molecular structure

Abstract

The present application relates to a method, device, computer equipment and storage medium for constructing a molecular structure. The method comprises: in response to a trigger operation on a molecular structure construction plug-in, displaying a construction page of the molecular structure, and displaying multiple construction entries of multiple molecular structure types in the construction page; in response to a trigger operation on a construction entry of a target molecular structure type among multiple molecular structure types, displaying a parameter input page of the target molecular structure type, and displaying a parameter input area for parameters required for constructing a molecular structure under the target molecular structure type on the parameter input page; receiving target parameters through the parameter input area; and obtaining and displaying a target molecular structure that meets the target parameters. The present method can realize the automated construction of multiple molecular structures.

Description

Technical Field

[0001] The present application relates to the field of computer technology, and in particular to a method, apparatus, computer equipment and storage medium for constructing a molecular structure. Background Art

[0002] The construction of molecular structure is a method to intuitively represent the spatial conformation of molecules, which can provide users (e.g., molecular simulators, experimentalists) with specific and clear visualization models.

[0003] In traditional technology, users can construct molecular structures through some existing software, such as Materials Studio (a material calculation software), GaussView (a software that can be used to build molecular structures), Pymol (a molecular three-dimensional structure display software), etc. Alternatively, users can also build molecular structures through web (World Wide Web, global wide area network) web pages. However, the above existing software all need to be installed locally and have certain limitations. For example, Materials Studio focuses on material science structures; Pymol focuses on life sciences. The web side is mostly molecular structure display plug-ins, and the construction of molecular structures still cannot meet the needs of users at this stage. Therefore, the construction methods of molecular structures in traditional technologies have the problem of insufficient functions. Summary of the invention

[0004] Based on this, it is necessary to provide a molecular structure construction method, device, computer equipment and storage medium that can efficiently and comprehensively construct molecular structures in response to the above technical problems.

[0005] In a first aspect, an embodiment of the present application provides a method for constructing a molecular structure, the method comprising:

[0006] In response to a triggering operation on a molecular structure construction plug-in, a molecular structure construction page is displayed, wherein a plurality of construction entries of a plurality of molecular structure types are displayed on the construction page;

[0007] In response to a triggering operation on a construction entry of a target molecular structure type among the multiple molecular structure types, a parameter input page of the target molecular structure type is displayed, wherein a parameter input area for parameters required for constructing a molecular structure under the target molecular structure type is displayed on the parameter input page;

[0008] receiving target parameters through the parameter input area;

[0009] The target molecular structure that meets the target parameters is acquired and displayed.

[0010] In one embodiment, the molecular structure type includes any of ordinary molecules, crystal structures, surface structures, disordered structures, polymer structures, nanostructures, polypeptide structures, and nucleic acid structures.

[0011] In one embodiment, after acquiring and displaying the target molecular structure that meets the target parameters, the method further includes:

[0012] In response to a save operation on the target molecular structure, save the target molecular structure;

[0013] The molecular structures that have been constructed historically and the target molecular structure, as well as the molecular structure association information corresponding to each molecular structure, are displayed.

[0014] In one embodiment, the method further comprises:

[0015] In response to a download operation on the target molecular structure, displaying a plurality of candidate file formats;

[0016] In response to a selection operation on a target file format among the plurality of candidate file formats, the target molecular structure is downloaded in the target file format.

[0017] In one embodiment, the method further comprises:

[0018] In response to the modification operation on the target molecular structure, the target molecular structure is adjusted to generate the adjusted target molecular structure.

[0019] In one embodiment, after receiving the target parameter through the parameter input area, the method further includes:

[0020] A molecular structure construction request is sent to a server, wherein the construction request carries the target molecular structure type and the target parameters, and the construction request is used to instruct the server to generate the target molecular structure under the target molecular structure type according to the target parameters, and send the target molecular structure to the terminal.

[0021] In one embodiment, the molecular structure construction plug-in is a plug-in applied to a web page, which is generated based on JSmol, a three-dimensional representation of molecular data.

[0022] In a second aspect, an embodiment of the present application provides a molecular structure construction device, the device comprising:

[0023] A construction page display module, for displaying a construction page of the molecular structure in response to a triggering operation on the construction plug-in of the molecular structure, wherein a plurality of construction entries of a plurality of molecular structure types are displayed on the construction page;

[0024] An input page display module, for responding to a triggering operation on a construction entry of a target molecular structure type among multiple molecular structure types, displaying a parameter input page of the target molecular structure type, and displaying a parameter input area for parameters required for constructing a molecular structure under the target molecular structure type on the parameter input page;

[0025] A parameter receiving module, used for receiving target parameters through the parameter input area;

[0026] The structure display module is used to obtain and display the target molecular structure that meets the target parameters.

[0027] In a third aspect, an embodiment of the present application provides a computer device, comprising a memory and a processor, wherein the memory stores a computer program, and when the processor executes the computer program, the method for constructing a molecular structure as described in any one of the embodiments of the first aspect above is implemented.

[0028] In a fourth aspect, an embodiment of the present application provides a computer-readable storage medium having a computer program stored thereon, and when the computer program is executed by a processor, the method for constructing a molecular structure as described in any one of the embodiments of the first aspect above is implemented.

[0029] The above-mentioned molecular structure construction method, device, computer equipment and storage medium pre-deploy a molecular structure construction plug-in, which integrates the generation logic of multiple molecular structure types, so that users can flexibly and easily construct multiple molecular structures through the plug-in, thereby greatly simplifying the construction method of the molecular structure. When a trigger operation on the construction plug-in is detected, a construction page is displayed, and multiple construction entries of multiple molecular structure types are displayed in the construction page. When a trigger operation on the construction entry of a target molecular structure type among multiple molecular structure types is detected, a parameter input page of the target molecular structure type is displayed, so that the target parameters input by the user can be received through the parameter input page, and then the target molecular structure that meets the target parameters is obtained and displayed, realizing the automated construction of multiple molecular structures and improving the degree of automation of building molecular structures. BRIEF DESCRIPTION OF THE DRAWINGS

[0030] In order to more clearly illustrate the implementation methods of this specification or the technical solutions in the prior art, the drawings required for use in the implementation methods or the description of the prior art will be briefly introduced below. Obviously, the drawings described below are only some implementation methods recorded in this specification. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying creative labor.

[0031] Figure 1 A diagram of an application environment of a method for constructing a molecular structure in an embodiment;

[0032] Figure 2 is a schematic diagram of a process for constructing a molecular structure in one embodiment;

[0033] Figure 3 A schematic diagram of a molecular structure construction page in one embodiment;

[0034] Figure 4a A schematic diagram of a parameter input page for a common molecular structure in one embodiment;

[0035] Figure 4b A schematic diagram of a parameter input page for a crystal structure in one embodiment;

[0036] Figure 4c A schematic diagram of a parameter input page for a polymer structure in one embodiment;

[0037] Figure 4d A schematic diagram of a parameter input page for a surface structure in one embodiment;

[0038] Figure 5 is a schematic diagram of a constructed molecular structure shown in one embodiment;

[0039] Figure 6 is a schematic diagram of a candidate file format displayed in one embodiment;

[0040] Figure 7 is a schematic diagram of a process for constructing a molecular structure in one embodiment;

[0041] Figure 8 A schematic diagram of a process for constructing each molecular structure in an embodiment;

[0042] Fig. 9 A structural block diagram of a molecular structure construction device in one embodiment;

[0043] Fig.10 FIG. 4 is a diagram showing the internal structure of a computer device in one embodiment. DETAILED DESCRIPTION

[0044] In order to make the purpose, technical solution and advantages of the present application more clearly understood, the present application is further described in detail below in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are only used to explain the present application and are not used to limit the present application.

[0045] The molecular structure construction method provided in this application can be applied to Figure 1In the application environment shown in FIG. 1 , the terminal 110 communicates with the server 120 via a network. A molecular structure construction plug-in and an application software that can call the construction plug-in are deployed in the terminal 110. The application software can be, but is not limited to, a WEB browser, a display software for a molecular structure, etc. The server 120 is pre-deployed with a plurality of molecular structure types of generation logic. Specifically, the terminal 110 displays the construction page of the molecular structure in response to the user's triggering operation on the construction plug-in of the molecular structure, and displays the construction entrances of the plurality of molecular structure types in the construction page. The terminal 110 displays the parameter input page of the target molecular structure type in response to the triggering operation on the construction entrance of the target molecular structure type, and displays the parameter input area of ​​the molecular structure required for the construction of the target molecular structure type on the parameter input page. The terminal 110 receives the target parameter through the parameter input area, and sends the target molecular structure type and the target parameter to the server 120, so that the server 120 generates the target molecular structure according to the target molecular structure type and the target parameter, and sends the target molecular structure to the terminal 110. The terminal 110 obtains and displays the target molecular structure.

[0046] The terminal 110 may be, but is not limited to, various personal computers, laptop computers, smart phones, tablet computers, portable wearable devices, and the server 120 may be implemented as an independent server or a server cluster consisting of multiple servers.

[0047] In another embodiment, the construction method of the molecular structure provided by the present application can also be applied to a terminal alone. A construction plug-in for a molecular structure, an application software that can call the construction plug-in, and a generation logic for each molecular structure type are deployed in the terminal. The terminal displays a construction page of the molecular structure in response to a user's triggering operation on the construction plug-in of the molecular structure, and displays multiple construction entrances of multiple molecular structure types in the construction page. The terminal displays a parameter input page of the target molecular structure type in response to a triggering operation on the construction entrance of the target molecular structure type, and displays a parameter input area for the parameters required for constructing the molecular structure under the target molecular structure type on the parameter input page. The terminal receives the target parameters through the parameter input area, generates the target molecular structure according to the target molecular structure type and the target parameters, and displays it.

[0048] In one embodiment, Figure 2 As shown, a method for constructing a molecular structure is provided, and the method is applied to Figure 1 The terminal in is used as an example to illustrate, including the following steps:

[0049] Step S210 , in response to a triggering operation on a molecular structure construction plug-in, a molecular structure construction page is displayed, and a plurality of construction entries of a plurality of molecular structure types are displayed in the construction page.

[0050] Among them, the molecular structure construction plug-in is a program written in accordance with a certain standard application program interface, which is pre-installed in the application software, for example, pre-installed in the WEB page end, and the WEB page end can directly call the construction plug-in.

[0051] Molecular structure is used to describe the three-dimensional arrangement of atoms in a molecule. The various types of molecular structures may include, but are not limited to, ordinary molecular structure, crystal structure, surface structure, polymer structure, etc.

[0052] The triggering action of building the plugin can be achieved through a click action.

[0053] Specifically, when the terminal detects a user's triggering operation on a molecular structure construction plug-in in the application software, the construction plug-in program is called to display a molecular structure construction page. The molecular structure construction page presents construction entrances of multiple molecular structure types in a first preset display mode. The first preset display mode may be displayed in sequence, for example, arranged in sequence in a horizontal, vertical, or grid format. The construction entrance of each molecular structure type may display associated information of each molecular structure type, for example, a molecular structure name, a molecular structure schematic diagram, and the like.

[0054] Step S220, in response to the triggering operation of the construction entry of the target molecular structure type among the multiple molecular structure types, a parameter input page of the target molecular structure type is displayed, and a parameter input area for parameters required to construct the molecular structure under the target molecular structure type is displayed on the parameter input page.

[0055] The target molecular structure type refers to the type of molecular structure that the user wants to construct. The triggering operation of the construction entry can be realized by a click operation.

[0056] Specifically, when the terminal detects a user's triggering operation on a target molecular structure type among a plurality of molecular structure types, a parameter input page corresponding to the target molecular structure type is displayed. The parameter input page includes a pre-configured parameter input area for constructing the parameters required for the target molecular structure type. The specific content of the required parameters depends on the target molecular structure type. For example, if the target molecular structure type is an ordinary molecular structure, the required parameters may include the atomic type; if the target molecular structure type is a crystal structure, the required parameters may include unit cell size parameters, space group information parameters, atomic types, fractional coordinates within the unit cell, etc.

[0057] Step S230, receiving target parameters through the parameter input area.

[0058] Specifically, there may be multiple parameter input forms in the parameter input area, depending on the specific target molecular structure type and parameter type. The user may select parameters, manually input parameters, upload existing parameters, and the like in the parameter input area.

[0059] As an exemplary illustration, the target molecular structure type is a common molecular structure. The parameter input page corresponding to the common molecular structure includes a periodic table. The periodic table includes multiple candidate atoms. The terminal obtains the target atom selected by the user from the multiple candidate atoms as the target parameter through the parameter input area.

[0060] In another exemplary description, the target molecular structure type is a crystal structure. The parameter input page corresponding to the crystal structure includes parameter input areas corresponding to the unit cell size parameter, the space group information parameter, the atom type, the fractional coordinates in the unit cell, etc. The terminal obtains the unit cell size parameter, the space group information parameter, the atom type, the fractional coordinates in the unit cell, etc. through the parameter input area as the target parameter.

[0061] Another exemplary explanation is that the target molecular structure type is a disordered structure. The parameter input page corresponding to the disordered structure includes a file upload area for uploading a structure file, and parameter input areas corresponding to target density, box type, minimum distance between atoms, number of molecules in a component, etc. The terminal uses the structure file, target density, box type, minimum distance between atoms, number of molecules in a component, etc. obtained from each parameter input area as the target parameter.

[0062] Step S240, acquiring and displaying the target molecular structure that meets the target parameters.

[0063] Specifically, when the terminal detects a construction operation on the parameter input page (for example, clicking the input completion button), the target molecular structure can be generated according to the target molecular structure and the target parameters, and the target molecular structure can be displayed. For example, when the target molecular structure type is a common molecular structure, the terminal generates the target molecular structure according to the target atom selected by the user. Alternatively, the terminal can also send a construction request for the molecular structure to the server, and the construction request carries the target molecular structure type and the target parameters. The server responds to the construction request, calls the generation logic corresponding to the target molecular structure type, and generates the target molecular structure according to the target parameters. The server sends the generated target molecular structure to the terminal so that the terminal obtains and displays the target molecular structure that meets the target parameters.

[0064] The above-mentioned molecular structure construction method pre-deploys a molecular structure construction plug-in, and the construction plug-in integrates the generation logic of various molecular structure types, so that users can flexibly and easily construct various molecular structures through the plug-in, thereby greatly simplifying the construction method of the molecular structure. When a trigger operation on the construction plug-in is detected, a construction page is displayed, and multiple construction entries of various molecular structure types are displayed in the construction page. When a trigger operation on the construction entry of the target molecular structure type is detected, a parameter input page of the target molecular structure type is displayed, so that the target parameters input by the user can be received through the parameter input page, and then the target molecular structure that meets the target parameters is obtained and displayed, realizing the automatic construction of various molecular structures and improving the degree of automation of building molecular structures.

[0065] In one embodiment, the molecular structure construction plug-in is a plug-in applied to the web page, and is generated based on the molecular data three-dimensional representation JSmol. JSmol is an object-oriented JavaScript library that provides interactive, hardware-accelerated three-dimensional representation of molecular data. By configuring the molecular structure construction plug-in as a plug-in that can be called by the web page, users can automatically construct molecular structures through the web page, which improves the flexibility of user use.

[0066] In one embodiment, the molecular structure types include any of common molecular structures, crystal structures, surface structures, polymer structures, nanostructures, polypeptide structures, nucleic acid structures, etc., and the case of including only one type of molecular structure is not excluded. The molecular structure construction page includes multiple construction entries of any multiple molecular structure types. In response to triggering an operation on a construction entry of each molecular structure type, the terminal displays a parameter input page corresponding to each molecular structure type. Taking the multiple molecular structure types as common molecular structure, crystal structure, polymer structure, surface structure as an example, Figure 3 The following example shows the molecular structure construction page. When the terminal detects a trigger operation on a common molecular structure, it can display Figure 4a When the terminal detects a trigger operation on the crystal structure, it can display Figure 4b When the terminal detects a trigger operation on the polymer structure, it can display Figure 4c When the terminal detects a trigger operation on the surface structure, it can display Figure 4d The parameter input page shown. The user can input the corresponding target parameters through the parameter input page corresponding to each molecular structure type to instruct the terminal and / or server to generate the corresponding target molecular structure.

[0067] In this embodiment, by integrating various molecular structure types in the plug-in, the structure types cover from material science to life science, allowing users to flexibly and easily construct various molecular structures through the plug-in, thereby greatly simplifying the construction method of molecular structures.

[0068] In one embodiment, after acquiring and displaying the target molecular structure that meets the target parameters in step S240, the method further includes: saving the target molecular structure in response to a save operation on the target molecular structure; and displaying the molecular structures that have been constructed historically and the target molecular structure, as well as molecular structure association information corresponding to each molecular structure.

[0069] The saving operation can be achieved by clicking the Save button.

[0070] The molecular structures that have been constructed historically can be all or part of the molecular structures that the user account has constructed on all terminals, or all or part of the molecular structures that the user account has constructed locally. Part of the molecular structures can be molecular structures that meet certain screening conditions, for example, molecular structures constructed within a certain period of time (for example, 3 months before the current moment), a certain number of molecular structures (for example, 10 constructed before the current moment), one or more specified types of molecular structures, etc.

[0071] The molecular structure associated information is some information associated with the molecular structure, which may be, but is not limited to, the name of the molecular structure, the molecular structure type, the preview page, the unique identifier, the generation time, the project to which it belongs, and the user account information of the user who constructed the molecular structure.

[0072] Specifically, when the terminal detects a user's save operation for a target molecular structure, the target molecular structure can be saved to a local database. The terminal can also send a save request to the server to instruct the server to solidify the target molecular structure in the database or memory of the server. After the save is successful, the terminal displays the molecular structure and the target molecular structure that have been constructed historically, as well as the molecular structure association information corresponding to each molecular structure, in a second preset display mode. The second preset display mode can be, but is not limited to, a list display, a drop-down menu display, and the like. Figure 5 An exemplary diagram is shown of displaying the constructed molecular structures and the target molecular structure in a list display mode.

[0073] In this embodiment, after the molecular structure is saved, the molecular structures that have been constructed in the past and the target molecular structure are displayed, so that the user can quickly understand and preview the historical records of the molecular structure, thereby simplifying the way for the user to use and understand the information.

[0074] In one embodiment, after acquiring and displaying the target molecular structure that meets the target parameters in step S240, the method further includes: displaying multiple candidate file formats in response to a download operation on the target molecular structure; and downloading the target molecular structure in the target file format in response to a selection operation on the target file format from the multiple candidate file formats.

[0075] Among them, the candidate file formats can be but are not limited to mol (a molecular data file format), mol2 (a molecular data file format), pdb (Program Data Base, basic data of the program), cif (a molecular data file format), xsd (XML Schemas Definition, XML structure definition) and other formats, and mxf (a custom molecular data file format).

[0076] Specifically, after saving the target molecular structure, when the terminal detects the user's download operation on the target molecular structure, multiple candidate file formats are displayed in a third preset manner. The third preset manner can be a pop-up page display, a drop-down menu display, etc. When the terminal detects the user's selection operation on the candidate file format, the selected candidate file format is used as the target file format, and the target molecular structure is downloaded to the local database in the target file format. For example, if the target file format is mol, the terminal downloads the target molecular structure to the local database in the form of a mol file format. Continue as Figure 5 As shown, when the terminal detects that the user clicks the download button, it displays Figure 6 The Candidate File Formats page is shown.

[0077] In this embodiment, by providing multiple file formats, users can choose a suitable file format to download molecular structures, which improves the compatibility of molecular construction and also improves user convenience, helping to improve user experience.

[0078] In one embodiment, the construction plug-in also supports modification operations on the constructed target molecular structure.

[0079] Specifically, the modification operation can be performed directly on the target molecular structure displayed on the terminal, for example, deleting an atom from the ordinary molecular structure and modifying the chemical bond type of adjacent atoms in the ordinary molecular structure; the original parameters can also be modified through the parameter input page, so that the server adjusts the target structure parameters according to the new parameters to generate an adjusted target molecular structure.

[0080] In this embodiment, by providing the function of re-editing the generated molecular structure, the function of the molecular structure construction plug-in is made more comprehensive, so that the user can obtain a new molecular structure based on the constructed molecular structure, thereby speeding up the efficiency of the user in constructing the molecular structure.

[0081] In one embodiment, Figure 7 As shown, a method for constructing a molecular structure is provided, comprising the following steps:

[0082] Step S702, in response to the triggering operation of the molecular structure construction plug-in in the web page, the molecular structure construction page is displayed, and multiple construction entries of various molecular structure types are displayed in the construction page. Among them, the various molecular structure types include ordinary molecular structure, crystal structure, surface structure, disordered structure, polymer structure, nanostructure, polypeptide structure, and nucleic acid structure. The construction plug-in is generated based on JSmol, a three-dimensional representation of molecular data.

[0083] Step S704, in response to the triggering operation of the construction entry of the target molecular structure type among the multiple molecular structure types, a parameter input page of the target molecular structure type is displayed, and a parameter input area of ​​the parameters required for constructing the molecular structure under the target molecular structure type is displayed on the parameter input page. The specific contents of the parameter input page and the parameter input area can refer to the above embodiment, and will not be specifically described here.

[0084] Step S706, receiving target parameters through the parameter input area of ​​the target molecular structure type.

[0085] Step S708, sending a molecular structure construction request to the server, the construction request carrying the target molecular structure type and target parameters, the construction request is used to instruct the server to generate a target molecular structure under the target molecular structure type according to the target parameters, and send the target molecular structure to the terminal.

[0086] Step S710, acquiring and displaying the target molecular structure.

[0087] Step S712, in response to the save operation for the target molecular structure, save the target molecular structure, display the molecular structures that have been constructed in history and the target molecular structure, as well as the molecular structure association information corresponding to each molecular structure. The specific implementation method of saving the target file structure can refer to the above embodiment, which will not be elaborated here.

[0088] Step S714: in response to the download operation of the target molecular structure, a plurality of candidate file formats are displayed.

[0089] Step S716, in response to the selection operation of the target file format from the multiple candidate file formats, the target molecular structure is downloaded in the target file format. The specific implementation of downloading the target file structure can refer to the above embodiment, which will not be elaborated here.

[0090] Figure 8 The schematic diagram of the construction process of each molecular structure type is shown as an example. Figure 8 , the specific construction process of each molecular structure type is illustrated.

[0091] (1) Common molecular structure

[0092] First, the terminal responds to the user's click operation on the atom in the periodic table pop-up box to obtain the selected target atom. At this time, it is in the adding atom mode of the ordinary molecular structure. Then, the terminal responds to the click operation on the blank space of the modeling page to display the target atom on the page. Further, the terminal responds to the continuous drag operation on the target atom in the modeling page and continuously adds multiple target atoms at the same time.

[0093] Furthermore, other types of atoms may be added by referring to the above process.

[0094] Furthermore, for common molecular structures, a fragment library can be pre-deployed. When a user triggers the fragment library, a fragment library preview window is displayed. In response to the user's selection operation on the fragment, the selected target fragment is obtained. At this time, it is in the add fragment structure mode. The terminal displays the target fragment in the blank space of the modeling page, or, in response to the replacement operation of the substitution site atom in the existing structure, the substitution site atom is replaced with the target fragment.

[0095] Furthermore, the terminal may also modify the chemical bond types of adjacent atoms in response to a user's modification operation on the chemical bond types of adjacent atoms.

[0096] Furthermore, the terminal may also delete the selected atom in response to the user's deletion operation on the atom.

[0097] Furthermore, the terminal may also perform a hydrogenation operation for the common molecular structure in response to a user's request for a hydrogenation operation for the common molecular structure.

[0098] Furthermore, the terminal may also perform a general force field MMFF (Merck Molecular Force Field) optimization process on the common molecular structure in response to the user's optimization operation on the common molecular structure.

[0099] (2) Crystal structure

[0100] First, the terminal can obtain the space group information parameters and unit cell size parameters input by the user through the parameter input page, and generate an empty unit cell with set parameters. Then, the terminal obtains the atomic type input by the user, the fractional coordinates in the unit cell corresponding to the atomic type, and the method of adding atoms to the empty unit cell (for example, additional atoms are automatically added to the interior of the unit cell). The terminal generates a crystal structure based on the obtained parameters.

[0101] Furthermore, the terminal can also adjust the crystal structure in response to the user's editing operation on the crystal structure, for example, construct a supercell. The supercell structure can be automatically constructed by redefining the lattice, constructing a supercell parameter panel, modifying the cell size parameters, etc.

[0102] (3) Surface structure

[0103] First, the terminal obtains the constructed crystal structure. The specific construction method of the crystal structure can refer to the above embodiment and will not be elaborated here. The terminal obtains the section index, section thickness, and thickness option input by the user, and calculates the top atomic parameters, OU parameters, and OV parameters based on the section index, section thickness, and thickness option. Among them, the OU parameters and OV parameters characterize the two lattice vectors of the two-dimensional periodic arrangement of atoms on the surface. The surface structure is automatically generated according to the obtained parameters.

[0104] (4) Disordered structure

[0105] First, the terminal responds to the user's file upload operation and obtains the saved structure file as the component of the disordered structure. The terminal obtains the parameters input by the user, such as the target density, box type, minimum distance between atoms, number of molecules in the component, number of final generated structures, etc., and automatically generates the disordered structure according to the obtained parameters.

[0106] (5) Polymer structure

[0107] The terminal obtains the polymer type selected by the user, and the polymer types include homopolymer, block polymer, and random polymer.

[0108] When the user selects a homopolymer, the required monomer structure type is obtained from the saved monomer structure library. The polymer information parameters entered by the user are obtained, including stereoregularity, monomer connection mode, chain length, number of chains, dihedral angles between monomer connections, etc. If the stereoregularity is a random structure, the monomer conformation inversion rate entered by the user is also required. Generate the click homopolymer structure based on the obtained parameters.

[0109] When obtaining a block polymer selected by the user, for each monomer, the number of monomers, monomer conformation inversion rate, and monomer flip rate entered by the user are obtained. For the entire block polymer, the number of superunits, the number of chains, and the dihedral angles between monomer connections are obtained. The block polymer structure is automatically generated based on the obtained parameters.

[0110] When the user selects a random polymer, for each monomer, the user-input monomer occurrence probability, monomer conformation reversal rate, and monomer flip rate are obtained. For the entire random polymer, the user-input chain length, number of chains, and dihedral angle between monomer connections are obtained. The random polymer structure is automatically generated based on the obtained parameters.

[0111] (6) Nanostructure

[0112] The terminal obtains the nanostructure type selected by the user. The nanostructure types include nanotube structure and nanodisk structure.

[0113] When the user selects a nanotube structure, the carbon nanotube or boron nitride nanotube selected by the user is obtained, and two unit vectors (n, m) input by the user are obtained, where n is the unit of force and m is the unit of length; length. The nanotube structure is automatically generated according to the obtained parameters.

[0114] When obtaining the nanodisk structure selected by the user, the carbon nanodisk or boron nitride nanodisk selected by the user is obtained, as well as the length and width of the nanodisk, the number of nanodisk layers, and the distance between layers input by the user are obtained, and the nanodisk structure is automatically generated according to the obtained parameters.

[0115] (7) Peptide structure

[0116] Obtain the amino acid sequence added by the user and set the Φ,Ψ dihedral angle parameters. Automatically generate the peptide structure based on the obtained parameters.

[0117] (8) Nucleic acid structure

[0118] Get the nucleic acid sequence added by the user, as well as the configured single and double strands. Automatically generate the nucleic acid structure based on the acquired parameters.

[0119] It should be understood that, although the various steps in the above flowchart are displayed in sequence according to the indication of the arrows, these steps are not necessarily executed in sequence according to the order indicated by the arrows. Unless there is a clear description in this article, the execution of these steps is not strictly limited in order, and these steps can be executed in other orders. Moreover, at least a part of the steps in the above flowchart may include multiple steps or multiple stages, and these steps or stages are not necessarily executed at the same time, but can be executed at different times, and the execution order of these steps or stages is not necessarily to be carried out in sequence, but can be executed in turn or alternately with other steps or at least a part of the steps or stages in other steps.

[0120] Based on the description of the above-mentioned molecular structure construction method embodiment, the present disclosure also provides a molecular structure generation device. The device may include a system (including a distributed system), software (application), module, component, server, client, etc. using the method described in the present specification embodiment and combined with a device for necessary implementation hardware. Based on the same innovative concept, the device in one or more embodiments provided by the present disclosure embodiment is as described in the following embodiments. Since the implementation scheme and method for solving the problem of the device are similar, the implementation of the specific device of the present specification embodiment can refer to the implementation of the aforementioned method, and the repetition is not repeated. As used below, the term "unit" or "module" can realize a combination of software and / or hardware of a predetermined function. Although the device described in the following embodiments is preferably implemented in software, hardware, or the implementation of a combination of software and hardware is also possible and conceived.

[0121] In one embodiment, Fig. 9 As shown, a molecular structure generation device 900 is provided, including: a construction page display module 902, an input page display module 904, a parameter receiving module 906, and a structure display module 908, wherein:

[0122] A construction page display module 902 is used to respond to a trigger operation on a construction plug-in of a molecular structure, display a construction page of the molecular structure, and display multiple construction entries of multiple molecular structure types in the construction page; an input page display module 904 is used to respond to a trigger operation on a construction entry of a target molecular structure type among multiple molecular structure types, display a parameter input page of the target molecular structure type, and display a parameter input area for parameters required to construct the molecular structure under the target molecular structure type on the parameter input page; a parameter receiving module 906 is used to receive target parameters through the parameter input area; a structure display module 908 is used to obtain and display a target molecular structure that meets the target parameters.

[0123] In one embodiment, the molecular structure type includes any of ordinary molecules, crystal structures, surface structures, disordered structures, polymer structures, nanostructures, polypeptide structures, and nucleic acid structures.

[0124] In one embodiment, the device 900 further includes: a saving module for saving the target molecular structure in response to a saving operation on the target molecular structure; a historical structure display module for displaying the historically constructed molecular structures and the target molecular structure, as well as molecular structure association information corresponding to each molecular structure.

[0125] In one embodiment, the device 900 further includes: a format display module for displaying a plurality of candidate file formats in response to a download operation on a target molecular structure; and a download module for downloading the target molecular structure in the target file format in response to a selection operation on a target file format from among the plurality of candidate file formats.

[0126] In one embodiment, the apparatus 900 further includes: a modification module, configured to adjust the target molecular structure in response to a modification operation on the target molecular structure, and generate an adjusted target molecular structure.

[0127] In one embodiment, the device 900 further includes: a sending module for sending a molecular structure construction request to a server, the construction request carries a target molecular structure type and a target parameter, and the construction request is used to instruct the server to generate a target molecular structure under the target molecular structure type according to the target parameter, and send the target molecular structure to the terminal. In one embodiment, the molecular structure construction plug-in is a plug-in applied to a web page, and is generated based on JSmol, a three-dimensional representation of molecular data.

[0128] The specific definition of the molecular structure generation device can be found in the definition of the molecular structure construction method above, which will not be repeated here. Each module in the above molecular structure generation device can be implemented in whole or in part by software, hardware and a combination thereof. The above modules can be embedded in or independent of the processor in the computer device in the form of hardware, or can be stored in the memory in the computer device in the form of software, so that the processor can call and execute the operations corresponding to the above modules.

[0129] In one embodiment, a computer device is provided. The computer device may be a terminal, and its internal structure diagram may be as follows: Fig.10As shown. The computer device includes a processor, a memory, a communication interface, a display screen and an input device connected through a system bus. Among them, the processor of the computer device is used to provide computing and control capabilities. The memory of the computer device includes a non-volatile storage medium and an internal memory. The non-volatile storage medium stores an operating system and a computer program. The internal memory provides an environment for the operation of the operating system and the computer program in the non-volatile storage medium. The communication interface of the computer device is used to communicate with an external terminal in a wired or wireless manner, and the wireless manner can be achieved through WIFI, an operator network, NFC (near field communication) or other technologies. When the computer program is executed by the processor, a method for constructing a molecular structure is implemented. The display screen of the computer device can be a liquid crystal display screen or an electronic ink display screen, and the input device of the computer device can be a touch layer covered on the display screen, or a key, trackball or touchpad set on the computer device housing, or an external keyboard, touchpad or mouse, etc.

[0130] Those skilled in the art will understand that Fig.10 The structure shown in the figure is only a block diagram of a part of the structure related to the solution of the present application, and does not constitute a limitation on the computer device to which the solution of the present application is applied. The specific computer device may include more or fewer components than those shown in the figure, or combine certain components, or have a different arrangement of components.

[0131] In one embodiment, a computer device is provided, including a memory and a processor, wherein a computer program is stored in the memory, and when the processor executes the computer program, the following steps are implemented:

[0132] In response to a triggering operation on a molecular structure construction plug-in, a molecular structure construction page is displayed, and multiple construction entries of multiple molecular structure types are displayed on the construction page; in response to a triggering operation on a construction entry of a target molecular structure type among multiple molecular structure types, a parameter input page of the target molecular structure type is displayed, and a parameter input area for parameters required to construct the molecular structure under the target molecular structure type is displayed on the parameter input page; target parameters are received through the parameter input area; and a target molecular structure that meets the target parameters is acquired and displayed.

[0133] In one embodiment, the molecular structure type includes any of ordinary molecules, crystal structures, surface structures, disordered structures, polymer structures, nanostructures, polypeptide structures, and nucleic acid structures.

[0134] In one embodiment, when the processor executes the computer program, the processor further implements the following steps:

[0135] In response to a save operation on the target molecular structure, the target molecular structure is saved; and the constructed molecular structure and the target molecular structure, as well as molecular structure association information corresponding to each molecular structure, are displayed.

[0136] In one embodiment, when the processor executes the computer program, the processor further implements the following steps:

[0137] In response to a download operation on a target molecular structure, multiple candidate file formats are displayed; in response to a selection operation on a target file format from the multiple candidate file formats, the target molecular structure is downloaded in the target file format.

[0138] In one embodiment, when the processor executes the computer program, the processor further implements the following steps:

[0139] In response to the modification operation on the target molecular structure, the target molecular structure is adjusted to generate an adjusted target molecular structure.

[0140] In one embodiment, when the processor executes the computer program, the processor further implements the following steps:

[0141] A molecular structure construction request is sent to the server, the construction request carries the target molecular structure and target parameters, and the construction request is used to instruct the server to generate a target molecular structure under the target molecular structure type according to the target parameters, and send the target molecular structure to the terminal.

[0142] In one embodiment, the molecular structure construction plug-in is a plug-in applied to a web page, and is generated based on JSmol, a three-dimensional representation of molecular data.

[0143] In one embodiment, a computer readable storage medium is provided, on which a computer program is stored, and when the computer program is executed by a processor, the following steps are implemented:

[0144] In response to a triggering operation on a molecular structure construction plug-in, a molecular structure construction page is displayed, and multiple construction entries of multiple molecular structure types are displayed on the construction page; in response to a triggering operation on a construction entry of a target molecular structure type among multiple molecular structure types, a parameter input page of the target molecular structure type is displayed, and a parameter input area for parameters required to construct the molecular structure under the target molecular structure type is displayed on the parameter input page; target parameters are received through the parameter input area; and a target molecular structure that meets the target parameters is acquired and displayed.

[0145] In one embodiment, the molecular structure type includes any of ordinary molecules, crystal structures, surface structures, disordered structures, polymer structures, nanostructures, polypeptide structures, and nucleic acid structures.

[0146] In one embodiment, the computer program, when executed by a processor, implements the following steps:

[0147] In response to a save operation on the target molecular structure, the target molecular structure is saved; and the molecular structures that have been constructed historically and the target molecular structure, as well as molecular structure association information corresponding to each molecular structure, are displayed.

[0148] In one embodiment, the computer program, when executed by a processor, implements the following steps:

[0149] In response to a download operation on a target molecular structure, multiple candidate file formats are displayed; in response to a selection operation on a target file format from the multiple candidate file formats, the target molecular structure is downloaded in the target file format.

[0150] In one embodiment, the computer program, when executed by a processor, implements the following steps:

[0151] In response to the modification operation on the target molecular structure, the target molecular structure is adjusted to generate an adjusted target molecular structure.

[0152] In one embodiment, the computer program, when executed by a processor, implements the following steps:

[0153] A molecular structure construction request is sent to the server, the construction request carries the target molecular structure type and target parameters, and the construction request is used to instruct the server to generate a target molecular structure under the target molecular structure type according to the target parameters, and send the target molecular structure to the terminal.

[0154] In one embodiment, the molecular structure construction plug-in is a plug-in applied to a web page, and is generated based on JSmol, a three-dimensional representation of molecular data.

[0155] Those of ordinary skill in the art can understand that all or part of the processes in the above-mentioned embodiment methods can be completed by instructing the relevant hardware through a computer program, and the computer program can be stored in a non-volatile computer-readable storage medium. When the computer program is executed, it can include the processes of the embodiments of the above-mentioned methods. Among them, any reference to memory, storage, database or other media used in the embodiments provided in this application can include at least one of non-volatile and volatile memory. Non-volatile memory can include read-only memory (ROM), magnetic tape, floppy disk, flash memory or optical memory, etc. Volatile memory can include random access memory (RAM) or external cache memory. As an illustration and not limitation, RAM can be in various forms, such as static random access memory (SRAM) or dynamic random access memory (DRAM).

[0156] The technical features of the above embodiments may be combined arbitrarily. To make the description concise, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this specification.

[0157] The above-mentioned embodiments only express several implementation methods of the present application, and the descriptions thereof are relatively specific and detailed, but they cannot be understood as limiting the scope of the invention patent. It should be pointed out that, for a person of ordinary skill in the art, several variations and improvements can be made without departing from the concept of the present application, and these all belong to the protection scope of the present application. Therefore, the protection scope of the patent of the present application shall be subject to the attached claims.

Claims

1. A method for constructing a molecular structure, characterized in that: The method comprises: In response to a triggering operation on a molecular structure construction plug-in, a molecular structure construction page is displayed, wherein a plurality of construction entries of a plurality of molecular structure types are displayed on the construction page, wherein the construction plug-in integrates generation logic of a plurality of molecular structure types, wherein the molecular structure types include any of common molecular structures, crystal structures, surface structures, disordered structures, polymer structures, nanostructures, polypeptide structures, and nucleic acid structures; In response to a triggering operation on a construction entry of a target molecular structure type among the multiple molecular structure types, a parameter input page of the target molecular structure type is displayed, wherein a parameter input area for parameters required for constructing a molecular structure under the target molecular structure type is displayed on the parameter input page; receiving target parameters through the parameter input area; A target molecular structure that meets the target parameters is acquired and displayed, wherein the target molecular structure is generated according to the target parameters by calling a generation logic corresponding to the target molecular structure type.

2. The method according to claim 1, characterized in that After acquiring and displaying the target molecular structure that meets the target parameters, the method further includes: In response to a save operation on the target molecular structure, save the target molecular structure; The molecular structures that have been constructed historically and the target molecular structure, as well as the molecular structure association information corresponding to each molecular structure, are displayed.

3. The method according to claim 1, characterized in that The method further comprises: In response to a download operation on the target molecular structure, displaying a plurality of candidate file formats; In response to a selection operation on a target file format among the plurality of candidate file formats, the target molecular structure is downloaded in the target file format.

4. The method according to claim 1, characterized in that: The method further comprises: In response to the modification operation on the target molecular structure, the target molecular structure is adjusted to generate the adjusted target molecular structure.

5. The method according to claim 1, characterized in that After receiving the target parameter through the parameter input area, the method further includes: A molecular structure construction request is sent to a server, wherein the construction request carries the target molecular structure type and the target parameters, and the construction request is used to instruct the server to generate the target molecular structure under the target molecular structure type according to the target parameters, and send the target molecular structure to the terminal.

6. The method according to claim 1, characterized in that The molecular structure construction plug-in is a plug-in applied to the web page, which is generated based on the three-dimensional representation of molecular data JSmol.

7. A molecular structure construction device, characterized in that: The device comprises: A construction page display module, for displaying a construction page of a molecular structure in response to a triggering operation on a construction plug-in of a molecular structure, wherein a plurality of construction entries of a plurality of molecular structure types are displayed in the construction page, wherein the construction plug-in integrates generation logic of a plurality of molecular structure types, wherein the molecular structure types include any of common molecular structures, crystal structures, surface structures, disordered structures, polymer structures, nanostructures, polypeptide structures, and nucleic acid structures; An input page display module, for responding to a triggering operation on a construction entry of a target molecular structure type among multiple molecular structure types, displaying a parameter input page of the target molecular structure type, and displaying a parameter input area for parameters required for constructing a molecular structure under the target molecular structure type on the parameter input page; A parameter receiving module, used for receiving target parameters through the parameter input area; The structure display module is used to obtain and display the target molecular structure that meets the target parameters, and the target molecular structure is generated according to the target parameters by calling the generation logic corresponding to the target molecular structure type.

8. The device according to claim 7, characterized in that The device also includes: A saving module, configured to save the target molecular structure in response to a saving operation on the target molecular structure; The historical structure display module is used to display the molecular structures that have been constructed historically and the target molecular structure, as well as the molecular structure association information corresponding to each molecular structure.

9. A computer device comprising a memory and a processor, wherein the memory stores a computer program, wherein: When the processor executes the computer program, the method for constructing a molecular structure according to any one of claims 1 to 6 is implemented.

10. A computer-readable storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, the method for constructing a molecular structure according to any one of claims 1 to 6 is implemented.

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