Construction method and device of pi-type molecular library, electronic device, medium and product

Abstract

The invention discloses a construction method and device of a pi-type molecule library, an electronic device, a medium and a product. The method comprises the following steps: acquiring a parent fragment of a pi-type molecule; based on the parent fragment, determining a splicing site of the parent fragment; based on the splicable sites, combining and splicing the parent fragment and the splicing fragment to obtain a plurality of first pi-type molecules; obtaining a primary molecule library based on the plurality of first pi-type molecules, the primary molecule library comprising a spatial structure file for describing the plurality of first pi-type molecules; according to the method, the pi-type molecules can be rapidly obtained in batches, the pi-type molecule library can be constructed, the whole process is low in artificial participation degree, the splicing combination types of the pi-type molecules are more, the splicing efficiency of the pi-type molecules is high, and site omission of artificial splicing is reduced. The invention further provides a device, an electronic device, a medium and a product which can achieve the effects.

Description

TECHNICAL FIELD

[0001] The application relates to the technical field of π-type molecules, in particular to a π-type molecule library construction method and device, an electronic setup, a medium and a product. BACKGROUND

[0002] A π-type organic molecule, referred to as a π-type molecule, refers to a kind of organic molecule containing a π bond. The π bond is formed by the lateral overlap of electrons on the p orbital. Several typical examples of π-type organic molecules include alkenes, alkynes and aromatic hydrocarbons.

[0003] In the related art, a π-type molecule library is mainly designed by expert knowledge and experience, and a molecular structure model needs to be established by relying on molecular simulation software such as Materials Visualizer, which is low in efficiency. SUMMARY

[0004] The application provides a π-type molecule library construction method, device, electronic setup, medium and product to obtain π-type molecules in batches and quickly, construct a π-type molecule library, reduce the degree of human involvement in the whole process, increase the number of π-type molecule splicing combinations, improve the π-type molecule splicing efficiency and reduce the omission of splicing sites by humans. The application also provides a device, electronic setup, medium and product that can achieve the above effects.

[0005] In a first aspect, the application provides a π-type molecule library construction method, comprising:

[0006] obtaining a parent fragment of a π-type molecule;

[0007] determining a splicable site of the parent fragment based on the parent fragment;

[0008] combining and splicing the parent fragment and a splicing fragment based on the splicable site to obtain a plurality of first π-type molecules;

[0009] obtaining a primary molecule library based on the plurality of first π-type molecules, wherein the primary molecule library comprises a spatial structure file for describing the plurality of first π-type molecules.

[0010] In this embodiment, the splicable site of the parent fragment is determined based on the parent fragment, the parent fragment and the splicing fragment are combined and spliced based on the splicable site of the parent fragment, the degree of human involvement in the whole process is low, the splicing efficiency is high, the number of splicing sites is large, the omission of splicing sites by humans is reduced, a large number of π-type molecules can be obtained, the cost of obtaining a plurality of π-type molecules is reduced, the spatial structure file for describing the π-type molecules in the primary molecule library can obtain a plurality of basic information of the π-type molecules, the π-type molecules can be displayed stereoscopically, and the convenience of understanding the basic properties of the π-type molecules in the primary molecule library is improved.

[0011] In an embodiment of the present application, the parent fragment of the π-type molecule comprises:

[0012] The basic fragment of the π-type molecule is obtained.

[0013] The parent fragment of the π-type molecule is obtained according to the basic fragment.

[0014] In an embodiment of the present application, before the parent fragment and the splicing fragment are combined and spliced based on the splicable site to obtain a plurality of first π-type molecules, the method comprises:

[0015] The splicing fragment of the π-type molecule is obtained according to the basic fragment.

[0016] In an embodiment of the present application, the splicable site of the parent fragment is determined based on the parent fragment, which comprises

[0017] The substitutable atom and / or group of the parent fragment is determined based on the parent fragment.

[0018] The splicable site is determined according to the substitutable atom and / or group.

[0019] In an embodiment of the present application, the parent fragment and the splicing fragment are combined and spliced based on the splicable site to obtain a plurality of first π-type molecules, which comprises:

[0020] The classification number of the splicable site is obtained based on the splicable site and the parent fragment.

[0021] The parent fragment and the splicing fragment are combined and spliced based on the classification number to obtain a plurality of first π-type molecules.

[0022] In an embodiment of the present application, the classification number of the splicable site is obtained based on the splicable site and the parent fragment, which comprises:

[0023] The classification number of the splicable site is obtained based on the symmetry of the splicable site and the parent fragment.

[0024] In an embodiment of the present application, the classification number of the splicable site is obtained based on the symmetry of the splicable site and the parent fragment, which comprises:

[0025] A first number is obtained by recording one splicing site from a plurality of splicable sites with symmetry based on the site symmetry of the splicable site in the parent fragment.

[0026] A second number is obtained by recording each splicing site from a plurality of splicable sites with asymmetry.

[0027] Based on the first number and the second number, a classification number of the splicable site is obtained.

[0028] In an embodiment of the present application, the method further comprises:

[0029] The obtained primary molecular library is used as a parent molecular library, and the method returns to determining the splicable site of the parent fragment based on the parent fragment until the number of cycles reaches a preset number of cycles.

[0030] In an embodiment of the present application, after obtaining the primary molecular library based on a plurality of first π-type molecules, the method further comprises:

[0031] Molecules with molecular structures satisfying a preset condition are screened from the primary molecular library to obtain a plurality of target π-type molecules.

[0032] A π-type molecular library is constructed according to a plurality of target π-type molecules.

[0033] In an embodiment of the present application, the preset condition comprises at least one of the following:

[0034] The planar index of the molecule is less than a first preset threshold value;

[0035] The parameter value of the synthesizability parameter of the molecule is greater than a second preset threshold value.

[0036] In an embodiment of the present application, the preset condition comprises that the planar index of the molecule is less than a first preset threshold value, and the screening of molecules with molecular structures satisfying the preset condition from the primary molecular library to obtain a plurality of target π-type molecules comprises:

[0037] Based on the spatial structure of the π-type molecule in the primary molecular library, the three-dimensional coordinate origin of any one of the π-type molecules and the three-dimensional coordinate combination corresponding to any one of the π-type molecules are determined;

[0038] Based on the three-dimensional coordinate combination corresponding to the π-type molecule and the three-dimensional coordinate origin, the sum of absolute values of Z-axis coordinates corresponding to each atom of the π-type molecule is obtained;

[0039] According to the sum of absolute values of Z-axis coordinates of the π-type molecule, the planar index corresponding to the π-type molecule is obtained;

[0040] Molecules with planar indexes less than a first preset threshold value are screened from the primary molecular library to obtain a plurality of target π-type molecules.

[0041] In an embodiment of the present application, the preset condition comprises that the parameter value of the synthesizability parameter of the molecule is greater than a second preset threshold value, and the screening of molecules with molecular structures satisfying the preset condition from the primary molecular library to obtain a plurality of target π-type molecules comprises:

[0042] obtain a parameter value of a synthesis parameter corresponding to the π-type molecule based on the spatial structure of the π-type molecule in the primary molecular library;

[0043] screen out target molecules with the parameter value greater than a second preset threshold from the primary molecular library based on the parameter value of the synthesis parameter corresponding to the π-type molecule, to obtain a plurality of target π-type molecules.

[0044] In a second aspect, an embodiment of the present application provides a device for constructing a π-type molecule library, comprising:

[0045] An obtaining module is configured to obtain a parent fragment of a π-type molecule.

[0046] A determining module is configured to determine a splicable site of the parent fragment based on the parent fragment.

[0047] A splicing module is configured to combine and splice the parent fragment and a splicing fragment based on the splicable site, to obtain a plurality of first π-type molecules.

[0048] A library constructing module is configured to obtain a primary molecular library based on the plurality of first π-type molecules, wherein the primary molecular library comprises a spatial structure file for describing the plurality of first π-type molecules.

[0049] In a third aspect, an embodiment of the present application provides an electronic device, comprising a processor and a memory storing computer program instructions;

[0050] The processor implements the method for constructing a π-type molecule library of the first aspect when executing the computer program instructions.

[0051] In a fourth aspect, an embodiment of the present application provides a readable storage medium, wherein the readable storage medium stores a program or instructions, and the program or instructions are executed by a processor to implement the method for constructing a π-type molecule library of the first aspect.

[0052] In a fifth aspect, an embodiment of the present application provides a computer program product stored in a storage medium, and the computer program product is executed by at least one processor to implement the method for constructing a π-type molecule library of the first aspect.

[0053] The above description is only a summary of the technical solutions of the present application, in order to more clearly understand the technical means of the present application, the specific embodiments of the present application can be implemented according to the content of the description, and in order to make the above and other purposes, characteristics and advantages of the present application more obvious and easy to understand, the following specific embodiments of the present application are described. BRIEF DESCRIPTION OF DRAWINGS

[0054] The features, advantages and technical effects of the exemplary embodiments of the present application will be described below with reference to the accompanying drawings.

[0055] Figure 1 Fig. 1 shows a flowchart of a method for constructing a π-type molecule library according to an embodiment of the present application;

[0056] Figure 2 Fig. 2 shows a schematic diagram of combining and splicing of parent fragments and splicing fragments according to an embodiment of the present application;

[0057] Figure 3 Fig. 3 shows a schematic diagram of eight hydrogen atom sites of a naphthalene molecule according to an embodiment of the present application;

[0058] Figure 4 Fig. 4 shows another flowchart of a method for constructing a π-type molecule library according to an embodiment of the present application;

[0059] Figure 5 Fig. 5 shows a schematic diagram of different parent fragment categories after different splicing times according to an embodiment of the present application;

[0060] Figure 6 Fig. 6 shows another flowchart of a method for constructing a π-type molecule library according to an embodiment of the present application;

[0061] Figure 7 Fig. 7 shows a schematic diagram of a device for constructing a π-type molecule library according to an embodiment of the present application;

[0062] Figure 8 Fig. 8 shows a schematic diagram of an embodiment of an electronic device according to the present application. DETAILED DESCRIPTION

[0063] In order to make the objectives, technical solutions and advantages of the embodiments of the present application clearer, the technical solutions in the embodiments of the present application will be described clearly and completely below with reference to the drawings in the embodiments of the present application. Obviously, the described embodiments are some but not all of the embodiments of the present application. Based on the embodiments in the present application, all other embodiments obtained by a person of ordinary skill in the art without creative work fall within the scope of protection of the present application.

[0064] Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this application belongs; the terminology used in the specification of the present application is only for the purpose of describing specific embodiments and is not intended to limit the present application; the terms "include" and "have" and any variations thereof in the specification and claims of the present application and the above description of drawings are intended to cover non-exclusive inclusion. The terms "first", "second" and the like in the specification and claims of the present application and the above description of drawings are used to distinguish different objects, not to describe a particular order or primary and secondary relationship.

[0065] As the background, most of the current existing π-type molecule design is based on the experience and chemical intuition of the experimenters, and new materials are obtained through experimental trial and error. This method consumes a lot of manpower and material resources, and is low in efficiency.

[0066] Based on this, the present application uses a computer high-throughput simulation method to generate a large number of π-type molecules from theoretical calculations, and quickly splices candidate materials to create a π-type molecule library for subsequent use.

[0067] Figure 1 The flowchart of the construction method of the π-type molecule library provided by an embodiment of the present application is shown in FIG. 1, and the method comprises steps 101-104, wherein: Figure 1

[0068] Step 101, obtaining a mother fragment of a π-type molecule;

[0069] It can be understood that the mother fragment can include a compound or derivative thereof having a fused ring structure, which has a conjugated structure, and the structure has π-π interaction, electrostatic interaction, and van der Waals force interaction. The molecules with this structure can form ordered stacking, thereby exhibiting excellent charge transport capability. For example, the compound fragments of benzene, naphthalene, anthracene, etc. In addition to the compound or derivative thereof having a fused ring structure, the mother fragment can include a heterocyclic compound containing other elements, which also exhibits excellent hole mobility, for example, pyrrole, furan, thiophene, carbazole, and dibenzothiophene. The basic fragment can also be a fragment having an alkenyl structure. In some embodiments, the mother fragment can be selected from ethylene, benzene ring, naphthalene, pyrrole, furan, thiophene, carbazole, and dibenzothiophene. The basic skeleton of the actual scene molecule is not limited to these eight molecules. In the initial stage, the types and numbers of the mother fragments can be derived from the fragments of the π-type molecules known from existing literature. In subsequent steps, the types and numbers of the mother fragments are increased to a certain extent, and the mother fragments further include other fragments in addition to the fragments in the initial stage.

[0070] Step 102, determining a splicable site of the mother fragment based on the mother fragment;

[0071] It can be understood that the site of the mother fragment for connecting with the splicing fragment in the splicing fragment library is not determined in the initial stage and needs to be determined by the operation / script of the method of the present application. For example, the site of the mother fragment for connecting with the splicing fragment can be determined according to the site of the replaceable hydrogen atom in the mother fragment, so as to facilitate the connection between the mother fragment and the splicing fragment in the subsequent step.

[0072] Step 103, combining and splicing the mother fragment and the splicing fragment based on the splicable site to obtain a plurality of first π-type molecules;

[0073] ​It can be understood that the spliced ​​fragments, like the parent fragments, are important components of the π-type molecule. The types and number of spliced ​​fragments can be derived from the fragments of the π-type molecule known in the existing literature. Based on the spliceable sites, combinatorial splicing is performed, and high-throughput computing technology is used to automatically and efficiently generate a large number of π-type molecules. These molecules are π-type molecules in the potential π-type molecule library. The process of combining the parent fragments and the spliced ​​fragments is as follows: Figure 2 shown.

[0074] Step 104: obtaining a primary molecule library based on the plurality of the first π-type molecules, wherein the primary molecule library includes a spatial structure file for describing the plurality of the first π-type molecules.

[0075] It can be understood that the primary molecule library can be a file of the three-dimensional spatial structure of the first π-type molecule. In this library, the relevant information of the first π-type molecule, such as atomic position, atomic distance, atomic species and number, can be three-dimensionally understood. By calling this molecular library, various data files that are easy to process can be obtained, such as an Excel file of the various atomic species and number of the first π-type molecule in the library. Each molecule corresponds to a molecular structure file. The molecular structure file can describe the structure of the molecule. For example, the information of the spatial structure file includes the atomic species, atomic coordinates, bonding relationships between atoms, etc. that record the molecular characteristics.

[0076] It should be noted that the molecule may refer to a molecule having a spatial position relationship of atoms in the first π-type molecule. As needed, the spatial structure file may be converted to extract atomic species information of the molecule.

[0077] According to this embodiment, based on the parent fragment, the spliceable sites of the parent fragment are determined, and based on the spliceable sites, the parent fragment and the spliced ​​fragment are combined and spliced ​​to obtain multiple first π-type molecules. The entire process has low human participation, high splicing efficiency, and a large number of site combinations, which reduces the omission of sites caused by human splicing, and can obtain a large number of π-type molecules, reducing the cost of obtaining multiple π-type molecules. The spatial structure file describing the π-type molecules in the primary molecule library can obtain some basic information of the π-type molecules, which is convenient for three-dimensionally displaying the π-type molecules and improving the convenience of understanding the basic properties of the π-type molecules in the primary molecule library.

[0078] In some optional embodiments, step 101, obtaining the parent fragment of the π-shaped molecule, specifically includes:

[0079] Obtain the basic fragments of π-type molecules;

[0080] According to the basic fragment, the parent fragment of the π-type molecule is obtained.

[0081] It can be understood that the basic segment can include a compound having a condensed ring structure or a derivative thereof, which has a conjugated structure, and which has π-π interaction, electrostatic interaction, and van der Waals force interaction. The molecules having the structure can form an ordered stacking, thereby exhibiting excellent charge transport capability. For example, the compound segments of benzene, naphthalene, anthracene, and the like. In addition to the compound having the condensed ring structure or the derivative thereof, the basic segment can include a heterocyclic compound containing other elements, which also exhibits excellent hole mobility, such as pyrrole, furan, thiophene, carbazole, and dibenzothiophene. The basic segment can also be a segment having an alkenyl structure. In some embodiments, the basic segment can be selected from ethylene, a benzene ring, naphthalene, pyrrole, furan, thiophene, carbazole, and dibenzothiophene, and the basic skeleton of the actual scene molecule is not limited to the eight molecules. In the initial stage, the number and types of the parent segments are the same as those of the basic segments. In the subsequent steps, the number and types of the parent segments are increased by a certain amount, and the parent segments further include other segments in addition to those in the initial stage.

[0082] The basic segment can be constructed by using a segment of a π-type molecule known in the prior art. Related search instructions and capture instructions can also be designed to capture and update the subsequent updated segments.

[0083] In some optional embodiments, before the combining and splicing of the parent segments and the splicing segments based on the splicable sites to obtain a plurality of first π-type molecules, the method further includes:

[0084] According to the basic segment, a splicing segment of the π-type molecule is obtained.

[0085] It can be understood that in the initial stage, the number and types of the splicing segments are the same as those of the basic segments. In the subsequent steps, the number and types of the splicing segments can be increased or can be only the initial basic segments. This step can be performed at any stage of the method, as long as the splicing segments are available when the parent segments and the splicing segments are combined and spliced.

[0086] In some optional embodiments, obtaining the parent segment of the π-type molecule can specifically include:

[0087] Obtaining a basic segment of the π-type molecule;

[0088] According to the basic segment, a parent molecule library including the parent segments is constructed;

[0089] In some optional embodiments, after obtaining the parent segment of the π-type molecule, the method can further include:

[0090] Obtaining a basic segment of the π-type molecule;

[0091] According to the basic segment, a splicing segment of the π-type molecule is obtained.

[0092] In the embodiment, the base fragments are in the parent molecule library and the splicing molecule library respectively. It can also be understood that the parent molecule library and the splicing molecule library only have the base fragments in the initial stage. In the subsequent method steps, the fragments in the parent molecule library are increased.

[0093] Correspondingly, in some optional embodiments, the combining and splicing of the parent fragments and the splicing fragments based on the splicable sites to obtain a plurality of first π-type molecules specifically includes:

[0094] Based on the splicable sites, the parent fragments are obtained from the parent molecule library, and the splicing fragments are obtained from the splicing molecule library. The parent fragments and the splicing fragments are combined and spliced to obtain a plurality of first π-type molecules.

[0095] In some optional embodiments, in step 102, based on the parent fragments, the splicable sites of the parent fragments are determined, which specifically can include

[0096] Based on the parent fragments, the replaceable atoms and / or groups of the parent fragments are determined.

[0097] Based on the replaceable atoms and / or groups, the splicable sites are determined.

[0098] In the embodiment, the replaceable atoms on the parent fragments in the parent molecule library can be any one or several of hydrogen atoms, halogen atoms and other atoms. The replaceable groups on the parent fragments can be hydroxyl groups and other such easily replaceable groups. All atoms on the parent fragments can be traversed to find all the splicable sites of the parent molecules, that is, the positions of the replaceable atoms and / or groups are determined, which reduces the omission of the splicable sites, enriches the types of the intermediate fragments and improves the number of the intermediate fragments.

[0099] In some optional embodiments, in step 103, based on the splicable sites, the combining and splicing of the parent fragments and the splicing fragments are performed to obtain a plurality of first π-type molecules, which specifically can include:

[0100] Based on the splicable sites and the parent fragments, the classification numbers of the splicable sites are obtained.

[0101] Based on the classification numbers, the combining and splicing of the parent fragments and the splicing fragments are performed to obtain a plurality of first π-type molecules.

[0102] In the embodiment, based on the splicable sites, a classification number of the splicable sites is obtained, and then the parent fragments and the spliced fragments are combined and spliced in high throughput based on the classification number. The classification number can record the splicable sites, and the splicing is performed based on the classification number, and even various permutations and combinations can be performed, so that the types of π-type molecules are enriched, and the number of π-type molecules is increased.

[0103] In some optional embodiments, in step 103, based on the splicable sites and the parent fragments, a classification number of the splicable sites is obtained, which can specifically include:

[0104] Based on the symmetry of the splicable sites and the parent fragments, a classification number of the splicable sites is obtained.

[0105] In the embodiment, based on the classification number and considering the symmetry of the spliced molecules, the splicing combination is performed, the subsequent calculation amount is reduced, the repeated molecules are reduced, and the overall practicability of the spliced molecules is improved. Taking a naphthalene molecule as an example, the naphthalene molecule has eight hydrogen atom sites (as shown in Figure 3 Considering the symmetry, the atoms at the 1-4-5-8 sites are spliced to obtain a molecule of the same type, and the atoms at the 2-3-6-7 sites are spliced to obtain a molecule of the same type. Therefore, the naphthalene molecule needs to consider only the 1 site and the 2 site for single-site splicing.

[0106] In some optional embodiments, in step 103, based on the symmetry of the splicable sites and the parent fragments, a classification number of the splicable sites is obtained, which can specifically include:

[0107] Based on the site symmetry of the splicable sites in the parent fragments, one splicing site is recorded from a plurality of splicable sites with symmetry to obtain a first number;

[0108] Each splicing site is recorded from a plurality of splicable sites with asymmetry to obtain a second number;

[0109] Based on the first number and the second number, a classification number of the splicable sites is obtained.

[0110] In the embodiment, based on the classification number and considering the symmetry of the spliced molecules, the splicing combination is performed, one splicing site is recorded from the plurality of splicing sites with symmetry, the subsequent calculation amount is reduced, and the repeated molecules are reduced; each splicing site is recorded from the plurality of splicing sites with asymmetry, and the omission of the splicing site can be avoided; the classification number includes a first number and a second number, the influence of the splicing site on the parent fragment in different cases is considered, and therefore the practicability of the spliced molecules in the whole is improved.

[0111] In some optional embodiments, after step 104, the method can further include:

[0112] The obtained primary molecular library is used as a parent molecular library, and the method of determining the splicing sites of the parent fragments based on the parent fragments is returned until the cycle number reaches the preset cycle number.

[0113] In the embodiment, the preset cycle number can be 2 to 25 times, and can also be other times, and a large number of π-type molecular materials can be obtained by controlling the cycle number.

[0114] In the embodiment, the obtained intermediate molecular library is used as a first molecular library, and the method of determining the splicing sites of the parent fragments based on the parent fragments is returned, which can further improve the number of parent fragments and enrich the types of π-type molecules, and is beneficial to the construction of the π-type molecular library in the later period.

[0115] In some optional embodiments, after step 104, the method can further include:

[0116] The molecules in the primary molecular library are screened under a predetermined spatial structure condition to obtain a screened primary molecular library.

[0117] The obtained primary molecular library is used as a parent molecular library, and the method of determining the splicing sites of the parent fragments based on the parent fragments is returned until the cycle number reaches the preset cycle number.

[0118] In the embodiment, in step 104 and the previous steps, a small amount of parent fragments and splicing fragments are spliced to generate new molecules, that is, new parent fragments.

[0119] The present step can be screened under a predetermined spatial structure condition, and the practicability of the π-type molecules in the subsequent splicing is improved. The screening method can be quantum chemical calculation. After optimizing the structure of the parent fragment, a plurality of molecules are screened as the parent fragments in the parent molecular library used for splicing in the next round.

[0120] Figure 4 Another flowchart of the construction method of the π-type molecular library provided in another embodiment of the present application is shown in FIG. 6.Figure 4 As shown in FIG. 1, the method comprises steps 101-104, and the method further comprises:

[0121] Step 105: determining whether the current number of cycles reaches a preset number of cycles, if not, performing step 106, and if yes, performing step 107;

[0122] Step 106: taking the obtained primary molecular library as a parent molecular library, and returning to the step of determining the splicable sites of the parent fragments based on the parent fragments;

[0123] Step 107: obtaining a primary molecular library.

[0124] In the embodiment, the splicable sites of the molecules obtained by traversal increase rapidly with the number of cycles, and the parent fragments in the parent molecular library obtained by subsequent splicing increase exponentially, thereby increasing the number of molecules in the primary molecular library.

[0125] For example, after the combination splicing in step 103, a plurality of first π-type molecules are obtained, such as Figure 5 the three molecules in the upper part of FIG. 1, which are the results of the first round of splicing. After step 107, the splicable sites of the parent fragments are determined again based on the obtained primary molecular library, and then the combination splicing in step 103 is performed again to obtain π-type molecules, such as Figure 5 the three molecules in the lower part of FIG. 1, which are the results of the second round of splicing.

[0126] Figure 6 A flowchart of a method for constructing a π-type molecular library according to another embodiment of the present application is shown in FIG. 2, which comprises steps 101-104, and the method further comprises: Figure 6

[0127] Step 200: screening molecules with molecular structures satisfying a preset condition from the primary molecular library to obtain a plurality of target π-type molecules;

[0128] Step 201: constructing a π-type molecular library according to the plurality of target π-type molecules.

[0129] In the embodiment, some molecules with specific structures that do not obviously satisfy the preset condition can be removed from the primary molecular library to obtain target π-type molecules for constructing a π-type molecular library, which can reduce the process of manual screening one by one, save costs, and more quickly perform preliminary screening to obtain a π-type molecular library with more potential and value.

[0130] In some optional embodiments, in step 200, the preset condition comprises at least one of the following:

[0131] a plane index of the molecule is less than a first preset threshold; ​

[0132] The parameter value of the synthesizability parameter of the molecule is greater than a second preset threshold.

[0133] In this embodiment, the molecules with molecular structures meeting the preset condition are screened from the primary molecular library according to the B3LYP density functional and the 6-31g** basis set. For example, the spatial structure of the π-type molecule is chemically calculated, and the Gaussian quantum chemical calculation software can be used to achieve this purpose.

[0134] In this embodiment, the target π-type molecule with a high planar index or easy synthesis can be quickly screened by screening the planar index and / or the synthesizability parameter of the molecule. Compared with screening the molecule through experiments, the above-mentioned manner can not only save labor cost, but also improve the efficiency of molecular screening.

[0135] In this embodiment, the molecule with a high planar index is closely related to the conjugated π bond system of the π-type molecule to be generated and has a good planar structure. The molecule easy to synthesize is closely related to saving the synthesis cost and improving the efficiency of manual screening.

[0136] In some optional embodiments, in step 200, the preset condition includes that the planar index of the molecule is less than a first preset threshold, and the molecules with molecular structures meeting the preset condition are screened from the primary molecular library to obtain a plurality of target π-type molecules, which can specifically include:

[0137] Based on the spatial structure of the π-type molecule in the primary molecular library, the three-dimensional coordinate origin of any one of the π-type molecules and the three-dimensional coordinate combination corresponding to any one of the π-type molecules are determined;

[0138] Based on the three-dimensional coordinate combination corresponding to the π-type molecule and the three-dimensional coordinate origin, the sum of absolute values of Z-axis coordinates corresponding to each atom of the π-type molecule is obtained;

[0139] According to the sum of absolute values of the Z-axis coordinates of the π-type molecule, the planar index corresponding to the π-type molecule is obtained;

[0140] The molecules with a planar index less than a first preset threshold are screened from the primary molecular library to obtain a plurality of target π-type molecules.

[0141] In this embodiment, the planar index of the molecule can be obtained according to the three-dimensional coordinate origin of the π-type molecule and the three-dimensional coordinate combination corresponding to the π-type molecule. By screening the molecules with a planar index greater than a first preset threshold from the primary molecular library, the molecules with a planar index meeting the standard can be screened. The smaller the planar index value is, the better the planarity is. The better the planarity is, the more suitable the energy value of the π-type molecule is, and the relatively better the transmission performance is. The performance is better when used.

[0142] In some optional embodiments, in step 200, the preset condition includes that a parameter value of a synthesizable parameter of the molecule is greater than a second preset threshold value, and screening molecules whose molecular structures meet the preset condition from the primary molecule library to obtain a plurality of target π-type molecules may specifically include:

[0143] Based on the spatial structure of the π-type molecules in the primary molecule library, obtaining parameter values ​​of synthesis parameters corresponding to the π-type molecules;

[0144] Based on the parameter values ​​of the synthesis parameters corresponding to the π-type molecules, target molecules whose parameter values ​​are greater than a second preset threshold are screened out from the primary molecule library to obtain a plurality of target π-type molecules.

[0145] In this embodiment, the synthesis parameters of the molecule can be obtained based on the spatial structure of the π-type molecule. By screening out molecules with a planar index greater than a first preset threshold from the primary molecule library, molecules with qualified synthesis parameters can be screened out. The larger the synthesis parameter, the better the synthesizability and the easier it is to synthesize, which reduces the difficulty of preparing the molecule and improves the practicality of the π-type molecules in the π-type molecule library.

[0146] In some optional embodiments, obtaining the parameter values ​​of the synthesis parameters corresponding to the π-type molecules based on the spatial structure of the π-type molecules in the primary molecule library may specifically include:

[0147] Scoring the synthesizability of the π-type molecules based on the spatial structure of the π-type molecules in the primary molecule library to obtain a synthesizability score;

[0148] Based on the synthesizability score, obtain the parameter value of the synthesis parameter corresponding to the π-type molecule

[0149] In this embodiment, the synthesizability score can be used to assess the difficulty of molecule synthesis. For example, the difficulty of synthesizing a small molecule can be evaluated using a numerical value between 1 and 10, where a score closer to 1 indicates easier synthesis and a score closer to 10 indicates more difficult synthesis.

[0150] The molecular screening method provided in this application is illustrated below with examples.

[0151] Please refer to, Figure 7 The structure diagram of the device for constructing the π-type molecular library provided in the embodiment of the present application is shown. Figure 7 As shown, the apparatus 700 for constructing a π-type molecule library may include the following modules:

[0152] An acquisition module 701 is used to obtain the parent fragment of the π-type molecule;

[0153] A determination module 702 is configured to determine a spliceable site of the maternal fragment based on the maternal fragment;

[0154] The splicing module 703 is configured to combine and splice the parent fragments and the splicing fragments based on the splicable sites to obtain a plurality of first π-type molecules.

[0155] The library building module 704 is configured to obtain a primary molecule library based on the plurality of first π-type molecules, and the primary molecule library includes a spatial structure file for describing the plurality of first π-type molecules.

[0156] According to the present embodiment, the parent fragments are obtained by the obtaining module 701, the parent molecule library and the splicing molecule library are constructed by the generating module 702, the splicable sites of the parent fragments are determined based on the parent fragments by the determining module 702, the parent fragments and the splicing fragments are combined and spliced by the splicing module 703 to obtain a plurality of first π-type molecules, the entire process has low human involvement, high splicing efficiency, and a large number of site combinations, which reduces the omission of human splicing sites, a large number of π-type molecules can be obtained, and the cost of obtaining a plurality of π-type molecules is reduced. Finally, the primary molecule library is obtained by the library building module 704, the primary molecule library includes a spatial structure file of the π-type molecules, a plurality of basic information of the π-type molecules can be obtained, the π-type molecules can be displayed stereoscopically, and the convenience of understanding the basic properties of the π-type molecules in the primary molecule library is improved.

[0157] In some optional embodiments, in order to obtain the parent fragments, the obtaining module 701 can specifically include

[0158] The first obtaining module is configured to obtain a basic fragment of the π-type molecule.

[0159] The first parent fragment generating module is configured to obtain a parent fragment of the π-type molecule according to the basic fragment.

[0160] In some optional embodiments, in order to realize subsequent splicing, the obtaining module 701 includes

[0161] The splicing fragment generating module is configured to obtain a splicing fragment of the π-type molecule according to the basic fragment.

[0162] In some optional embodiments, in order to find all the splicable sites of the parent molecule and reduce the omission of the splicable sites, the determining module 702 can specifically include

[0163] The first determining module is configured to determine the substitutable atoms and / or groups of the parent fragments based on the parent fragments.

[0164] The second determining module is configured to determine the splicable sites according to the substitutable atoms and / or groups.

[0165] In some optional embodiments, in order to improve the efficiency of splicing, reduce the missing of splicing combination in the splicing process, the splicing module 703 can specifically include:

[0166] A number determination module is configured to obtain a classification number of the splicable site based on the splicable site and the parent fragment.

[0167] A first splicing module is configured to combine and splice the parent fragment and the splicing fragment based on the classification number, to obtain a plurality of first π-type molecules.

[0168] In some optional embodiments, in order to reduce the subsequent calculation amount, reduce the repeated molecules, and improve the overall practicability of the splicing molecules, the number determination module can specifically include:

[0169] A number determination sub-module is configured to obtain a classification number of the splicable site based on the symmetry of the splicable site and the parent fragment.

[0170] In some optional embodiments, in order to realize the classification and numbering of different splicable sites of the parent fragment, improve the numbering efficiency, and improve the accuracy of numbering, the number determination sub-module can specifically include:

[0171] A first number determination module is configured to record one splicable site from a plurality of splicable sites with symmetry based on the site symmetry of the splicable site in the parent fragment, to obtain a first number.

[0172] A second number determination module is configured to record each splicable site from a plurality of splicable sites with asymmetry, to obtain a second number.

[0173] A number unification module is configured to obtain a classification number of the splicable site based on the first number and the second number.

[0174] In some optional embodiments, in order to enrich the types of parent fragments and improve the number of π-type molecular materials, the π-type molecular library construction device 700 can further include:

[0175] A return module returns the obtained primary molecular library as a parent molecular library, and returns the determination of the splicable site of the parent fragment based on the parent fragment until the number of cycles reaches a preset number of cycles.

[0176] In some optional embodiments, in order to improve the practicability of the parent fragments of the parent molecular library, remove the parent fragments that do not meet the predetermined spatial structure condition, the π-type molecular library construction device 700 can further include:

[0177] The parent fragment screening module screens the molecules in the primary molecular library under predetermined spatial structure conditions to obtain a screened primary molecular library.

[0178] The returning module returns the obtained primary molecular library as a parent molecular library, and determines the splicable sites of the parent fragments based on the parent fragments until the number of cycles reaches a preset number of cycles.

[0179] In some optional embodiments, in order to improve the practicability of the π-type molecules in the primary molecular library, the π-type molecule library construction apparatus 700 can further include, in order to remove the π-type molecules that do not meet the predetermined spatial structure conditions:

[0180] The π-type molecule screening module is configured to screen molecules with a molecular structure meeting a preset condition from the primary molecular library to obtain a plurality of target π-type molecules.

[0181] The first library construction module is configured to construct a π-type molecule library according to the plurality of target π-type molecules.

[0182] In some optional embodiments, in order to achieve screening and improve the practicability of the molecules, the π-type molecule screening module includes at least one of the following:

[0183] The planar index unit is configured to screen the planar index of the molecules in the primary molecular library; and the planar index is less than a first preset threshold.

[0184] The synthesizability parameter unit is configured to screen the synthesizability parameter of the molecules in the primary molecular library.

[0185] In some optional embodiments, in order to screen the planar index qualified π-type molecules, the π-type molecule screening module includes the planar index unit, and the π-type molecule screening module can specifically include:

[0186] The π-type molecule coordinate origin and three-dimensional coordinate determination unit is configured to determine the three-dimensional coordinate origin of any one of the π-type molecules and the three-dimensional coordinate combination corresponding to any one of the π-type molecules based on the spatial structure of the π-type molecules in the primary molecular library.

[0187] The calculation unit is configured to obtain the sum of the absolute values of the Z-axis coordinates corresponding to each atom of the π-type molecule based on the three-dimensional coordinate combination corresponding to the π-type molecule and the three-dimensional coordinate origin.

[0188] The planar index conversion unit is configured to obtain the planar index corresponding to the π-type molecule according to the sum of the absolute values of the Z-axis coordinates of the π-type molecule.

[0189] The planar index unit screens the molecules with a planar index less than a first preset threshold from the primary molecular library to obtain a plurality of target π-type molecules.

[0190] In some optional embodiments, in order to screen out synthesizable parameter qualified π-type molecules, the π-type molecule screening module comprises a synthesizable parameter unit, and the π-type molecule screening module can specifically comprise:

[0191] a π-type molecule synthesis parameter determination unit configured to obtain a parameter value of a synthesis parameter corresponding to the π-type molecule based on the spatial structure of the π-type molecule in the primary molecule library;

[0192] a synthesizable parameter unit configured to screen out, from the primary molecule library, a target molecule with a parameter value greater than a second preset threshold based on the parameter value of the synthesis parameter corresponding to the π-type molecule, to obtain a plurality of target π-type molecules.

[0193] In some optional embodiments, in order to improve the accuracy of the synthesis parameter of the π-type molecule, the π-type molecule synthesis parameter determination unit can specifically comprise:

[0194] a synthesizability score determination sub-unit configured to score the synthesizability of the π-type molecule based on the spatial structure of the π-type molecule in the primary molecule library, to obtain a synthesizability score;

[0195] a synthesis parameter determination sub-unit configured to obtain a parameter value of a synthesis parameter corresponding to the π-type molecule based on the synthesizability score.

[0196] Figure 8 A structural schematic diagram of an embodiment of an electronic device provided by the present application is shown.

[0197] The electronic device can comprise a processor 801 and a memory 802 having computer program instructions stored therein.

[0198] Specifically, the processor 801 described above can comprise a central processing unit (CPU), or an application specific integrated circuit (ASIC), or can be configured as one or more integrated circuits implementing the embodiments of the present application.

[0199] The memory 802 can comprise a mass storage for data or instructions. By way of example and not limitation, the memory 802 can comprise a hard disk drive (HDD), a floppy disk drive, a flash memory, an optical disk, a magneto-optical disk, a magnetic tape, or a universal serial bus (USB) drive, or a combination of two or more of these. Where appropriate, the memory 802 can include removable or non-removable (or fixed) media. Where appropriate, the memory 802 can be internal or external to the integrated gateway disaster recovery device. In a particular embodiment, the memory 802 is a non-volatile solid-state memory.

[0200] The memory can include read-only memory (ROM), random access memory (RAM), magnetic disk storage mediums devices, optical storage mediums devices, flash memory devices, electrical, optical, or other physical / tangible memory storage devices. Thus, generally, the memory includes one or more tangible (non-transitory) computer-readable storage mediums (e.g., memory devices) encoded with software including computer-executable instructions that, when executed (e.g., by one or more processors), are operable to perform a method of constructing a library of π-type molecules according to an aspect of the present disclosure.

[0201] The processor 801 implements the method of constructing a library of π-type molecules according to any one of the above embodiments by reading and executing computer program instructions stored in the memory 802.

[0202] In one example, the electronic device can further include a communication interface 803 and a bus 810. As shown, the processor 801, the memory 802, and the communication interface 803 are connected through the bus 810 and complete communication with each other. Figure 8

[0203] The communication interface 803 is mainly used to realize the communication between the modules, devices, units and / or equipment in the embodiments of the present application.

[0204] The bus 810 includes hardware, software or both to couple components of the anomaly behavior detection device to each other. By way of example, and without limitation, the bus can include an accelerated graphics port (AGP) or other graphics bus, an enhanced industry standard architecture (EISA) bus, a front-side bus (FSB), a HyperTransport (HT) interconnect, an industry standard architecture (ISA) bus, an infiniband interconnect, a low pin count (LPC) bus, a memory bus, a Micro Channel Architecture (MCA) bus, a peripheral component interconnect (PCI) bus, a PCI-Express (PCI-X) bus, a serial advanced technology attachment (SATA) bus, a video electronics standards association local (VLB) bus, or another suitable bus or combination of two or more of these. Where suitable, the bus 810 can include one or more buses. Although particular buses are described and shown in the embodiments of the present application, the present application contemplates any suitable bus or interconnect.

[0205] In addition, the embodiments of the present application can be implemented to provide a computer storage medium. The computer storage medium has computer program instructions stored thereon; the computer program instructions are executed by a processor to implement the method of constructing a library of π-type molecules according to any one of the above embodiments.

[0206] ​The embodiment of the present application provides a computer program product, the program product is stored in a storage medium, the program product is executed by at least one processor to realize each process of the construction method of the π-type molecule library in any one of the above embodiments, and the same technical effects can be achieved, to avoid repetition, here no longer tedious.

[0207] It needs to be clear that the present application is not limited to the specific configurations and processes described above and shown in the drawings. For the sake of simplicity, detailed descriptions of known methods are omitted here. In the above embodiments, several specific steps are described and shown as examples. However, the method processes of the present application are not limited to the specific steps described and shown, and those skilled in the art can make various changes, modifications and additions, or change the order between steps, after understanding the spirit of the present application.

[0208] The functional blocks shown in the structural block diagram described above can be implemented as hardware, software, firmware or their combination. When implemented in hardware, it can be, for example, an electronic circuit, an application specific integrated circuit (ASIC), appropriate firmware, a plug-in, a functional card, etc. When implemented in software, the elements of the present application are program or code segment used to perform the required tasks. The program or code segment can be stored in a machine readable medium or transmitted on a transmission medium or communication link through a data signal carried in a carrier wave. The "machine readable medium" can include any medium capable of storing or transmitting information. Examples of machine readable medium include electronic circuit, semiconductor memory device, ROM, flash memory, erasable ROM (EROM), floppy disk, CD-ROM, optical disk, hard disk, optical fiber medium, radio frequency (RF) link, etc. The code segment can be downloaded via a computer network such as the Internet, an intranet, etc.

[0209] It also needs to be noted that the exemplary embodiments mentioned in the present application describe some methods or systems based on a series of steps or devices. However, the present application is not limited to the order of the above steps, that is, the steps can be executed in the order mentioned in the embodiments, or in an order different from the embodiments, or several steps can be executed simultaneously.

[0210] The computer program instructions can also be loaded onto a computer, other programmable data processing apparatus, or other processing device to cause a series of operational steps to be performed on the computer, other programmable apparatus or other processing device to produce a computer implemented process such that the instructions which execute on the computer or other programmable apparatus provide processes for implementing the functions / acts specified in the flowchart and / or block diagram block or blocks.

[0211] The above description is only specific embodiments of the present application, and those skilled in the art can clearly understand that, for the convenience and brevity of description, the specific working process of the above-described system, module and unit can refer to the corresponding process in the foregoing method embodiments, which will not be described herein. It should be understood that the protection scope of the present application is not limited to this, and any person skilled in the art can easily think of various equivalent modifications or replacements within the technical range disclosed in the present application, and these modifications or replacements shall be covered within the protection scope of the present application.

Claims

1. A method for constructing a library of π-type molecules, characterized in that, The method comprises: obtaining a parent fragment of a π-type molecule; determining a splicable site of the parent fragment based on the parent fragment; performing combined splicing on the parent fragment and a splicing fragment based on the splicable site to obtain a plurality of first π-type molecules; obtaining a primary molecule library based on the plurality of first π-type molecules, wherein the primary molecule library comprises a spatial structure file for describing the plurality of first π-type molecules.

2. The method for constructing a π-type molecular library according to claim 1, wherein The method comprises: obtaining a parent fragment of a π-type molecule; obtaining a parent fragment of the π-type molecule based on the basic fragment.

3. The method of claim 2, wherein the π-type molecular library is constructed by, Before the step of performing combined splicing on the parent fragment and a splicing fragment based on the splicable site to obtain a plurality of first π-type molecules, the method comprises: obtaining a splicing fragment of the π-type molecule based on the basic fragment.

4. The method for constructing a π-type molecular library according to any one of claims 1 to 3, characterized in that: The method comprises: determining a substitutable atom and / or group of the parent fragment based on the parent fragment; determining a splicable site based on the substitutable atom and / or group.

5. The method for constructing a π-type molecular library according to any one of claims 1 to 4, characterized in that: The method comprises: obtaining a classification number of the splicable site based on the splicable site and the parent fragment; performing combined splicing on the parent fragment and a splicing fragment based on the classification number to obtain a plurality of first π-type molecules.

6. The method of claim 5, wherein the π-type molecular library is constructed by, The method comprises: obtaining a classification number of the splicable site based on the symmetry of the splicable site and the parent fragment.

7. The method of claim 6, wherein the π-type molecular library is constructed by, The method comprises: recording one splicing site from a plurality of splicable sites with symmetry based on the site symmetry of the splicable site in the parent fragment to obtain a first number; recording each splicing site from a plurality of splicable sites without symmetry to obtain a second number; obtaining a classification number of the splicable site based on the first number and the second number.

8. The method of claim 1-7, wherein the π-type molecular library is constructed by, The method further comprises: taking the obtained primary molecule library as a parent molecule library, and returning to the step of determining a splicable site of the parent fragment based on the parent fragment until the number of cycles reaches a preset number of cycles.

9. The method of claim 1-8, wherein the π-type molecular library is constructed by, After the step of obtaining a primary molecule library based on the plurality of first π-type molecules, the method further comprises: screening molecules with a molecular structure satisfying a preset condition from the primary molecule library to obtain a plurality of target π-type molecules; constructing a π-type molecule library based on the plurality of target π-type molecules.

10. The method of claim 9, wherein the π-type molecular library is constructed by, The preset condition comprises at least one of the following: a plane index of a molecule is less than a first preset threshold value; a parameter value of a synthesizable parameter of a molecule is greater than a second preset threshold value.

11. The method of claim 10, wherein the π-type molecular library is constructed by, When the preset condition comprises a plane index of a molecule being less than a first preset threshold value, the step of screening molecules with a molecular structure satisfying a preset condition from the primary molecule library to obtain a plurality of target π-type molecules comprises: determine a three-dimensional coordinate origin of any one of the π-type molecules and a three-dimensional coordinate combination corresponding to any one of the π-type molecules based on a spatial structure of the π-type molecules in the primary molecular library; obtain a sum of absolute values of Z-axis coordinates corresponding to each atom of the π-type molecule based on the three-dimensional coordinate combination corresponding to the π-type molecule and the three-dimensional coordinate origin; obtain a plane index corresponding to the π-type molecule according to the sum of absolute values of the Z-axis coordinates of the π-type molecule; obtain a plurality of target π-type molecules by screening molecules with a plane index less than a first preset threshold from the primary molecular library.

12. The method for constructing a π-type molecular library according to claim 10, characterized in that: The preset condition includes that a parameter value of a synthesis parameter of a molecule is greater than a second preset threshold, and the obtaining of the plurality of target π-type molecules by screening molecules with a molecular structure satisfying the preset condition from the primary molecular library includes: obtain a parameter value of a synthesis parameter corresponding to the π-type molecule based on a spatial structure of the π-type molecule in the primary molecular library; obtain a plurality of target π-type molecules by screening target molecules with the parameter value greater than a second preset threshold from the primary molecular library based on the parameter value of the synthesis parameter corresponding to the π-type molecule.

13. An apparatus for constructing a library of π-type molecules, characterized by The method includes: an acquisition module configured to acquire a parent fragment of a π-type molecule; a determination module configured to determine a splicable site of the parent fragment based on the parent fragment; a splicing module configured to combine and splice the parent fragment and a splicing fragment based on the splicable site to obtain a plurality of first π-type molecules; a library construction module configured to obtain a primary molecular library based on the plurality of first π-type molecules, the primary molecular library including a spatial structure file for describing the plurality of first π-type molecules.

14. An electronic device, comprising: The device includes a processor and a memory storing computer program instructions; The processor executes the computer program instructions to implement the method for constructing the π-type molecular library according to any one of claims 1 to 12.

15. A readable storage medium, characterized by, The program or instructions are stored on the readable storage medium, and the program or instructions are executed by the processor to implement the method for constructing the π-type molecular library according to any one of claims 1 to 12.

16. A computer program product, characterised in that, The computer program product is stored in a storage medium, and the computer program product is executed by at least one processor to implement the method for constructing the π-type molecular library according to any one of claims 1 to 12.

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