A method and device for generating a molecular ring conformation, an electronic device and a storage medium

Abstract

The application discloses a method for generating a molecular ring conformation. The method comprises the following steps: obtaining molecular information of a target molecule; extracting a corresponding flexible ring from the target molecule according to the molecular information, and processing the flexible ring according to a preset rule to obtain an initial ring conformation set corresponding to the target molecule; and optimizing the initial ring conformation set to obtain a target ring conformation set corresponding to the target molecule. The application also discloses corresponding devices, electronic equipment and storage media. Through the operation of processing the flexible ring to generate the ring conformation, the system conformation of the flexible ring can be generated in the case of lacking a conformation library.

Description

A method, apparatus, electronic device, and storage medium for generating a molecular ring conformation. Technical Field

[0001] The disclosed embodiments of this application relate to the field of molecular conformation technology, and more specifically, to a method, apparatus, electronic device, and storage medium for generating molecular ring conformations. Background Technology

[0002] The spatial distribution of atoms or groups in a molecule that undergoes free rotational transformation via single bonds is called a conformation. Different conformations often correspond to different thermodynamic stabilizations, which is one of the factors influencing the strength of intermolecular interactions. Molecular conformation generation technology has received significant attention in fields such as computer-aided drug design and small molecule crystal form prediction. However, in the absence of conformation libraries, there is still a lack of methods to generate systematic conformations of flexible rings in small molecule compounds. Summary of the Invention

[0003] According to embodiments of this application, this application proposes a method, apparatus, electronic device, and storage medium for generating molecular ring conformations, so as to realize the generation of systematic conformations of flexible rings in small molecule compounds even in the absence of a conformation library.

[0004] The first aspect of this application discloses a method for generating molecular ring conformations, comprising: obtaining molecular information of a target molecule; extracting a corresponding flexible ring from the target molecule based on the molecular information, and processing the flexible ring according to a preset rule to obtain an initial ring conformation set corresponding to the target molecule; and optimizing the initial ring conformation set to obtain a target ring conformation set corresponding to the molecular information.

[0005] In some embodiments, the flexible ring comprises N atoms, and the flexible ring is converted into a planar N-sided polygon with N atoms as vertices, and each vertex has initial spatial coordinates, where N is a positive integer greater than or equal to 4.

[0006] In some embodiments, processing the flexible ring according to a preset rule to obtain an initial ring conformation set corresponding to the target molecule includes: dividing the planar N-sided polygon into multiple triangular layers, wherein each of the multiple triangular layers includes at least one triangle; obtaining a combination of spatial coordinates of N atoms in the flexible ring by changing the dihedral angles between the triangles in the multiple triangular layers based on the initial spatial coordinates of the vertices of the planar N-sided polygon; and constructing an initial ring conformation set corresponding to the target molecule using the combination of spatial coordinates of the N atoms in the flexible ring.

[0007] In some embodiments, constructing an initial ring conformation set corresponding to the target molecule using the spatial coordinate combination of N atoms in the flexible ring includes: obtaining the spatial coordinates of non-ring atoms adjacent to the N atoms in the flexible ring in the target molecule based on the spatial coordinate combination of N atoms in the flexible ring; and constructing an initial ring conformation set corresponding to the target molecule using the spatial coordinate combination of N atoms in the flexible ring and the spatial coordinates of the non-ring atoms.

[0008] In some embodiments, dividing the planar N-sided polygon into multiple triangular layers includes: performing i division operations on the planar N-sided polygon with three adjacent vertices as a group, such that each division operation yields at least one triangular layer, where i is a positive integer greater than or equal to 1, the latter division operation in the i-th division operation is to divide the planar region outside the triangular layer obtained by the former division operation, and the remaining triangular layer after the last division operation in the i-th division operation includes one triangle.

[0009] In some embodiments, the plurality of triangular layers includes an i-th triangular layer and an (i+1)-th triangular layer, wherein the i-th triangular layer and the (i+1)-th triangular layer are triangular layers obtained by performing two adjacent partitioning operations, and i is a positive integer greater than or equal to 1; the step of obtaining the spatial coordinate combination of N atoms in the flexible ring by changing the dihedral angle between the triangles in the plurality of triangular layers based on the initial spatial coordinates of the vertices of the planar N-sided polygon includes: keeping the vertex coordinates of the (i+1)-th triangular layer as the corresponding initial spatial coordinates, changing the dihedral angle between the i-th triangular layer and the (i+1)-th triangular layer according to a preset dihedral angle value list, so as to obtain the coordinates of each vertex in the i-th triangular layer except for the vertex with the initial spatial coordinates, thereby obtaining the spatial coordinate combination of N atoms in the flexible ring.

[0010] In some embodiments, obtaining the spatial coordinate combination of N atoms in the flexible ring by changing the dihedral angles between triangles in the plurality of triangular layers based on the initial spatial coordinates of the vertices of the planar N-sided polygon includes: keeping the vertex coordinates of any one of the triangular layers as the corresponding initial spatial coordinates; changing the dihedral angles between any one triangular layer and the adjacent triangular layers according to a preset dihedral angle value list to obtain the coordinates of each vertex in the adjacent triangular layers except for the vertex with the initial spatial coordinates, thereby obtaining the spatial coordinate combination of N atoms in the flexible ring.

[0011] In some embodiments, obtaining the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule based on the spatial coordinate combination of the N atoms in the flexible ring includes: obtaining the difference between the intra-ring bond angle corresponding to any spatial coordinate combination and the corresponding intra-ring bond angle in the target molecule; if there is an intra-ring bond angle with a difference greater than a preset value, deleting the spatial coordinate combination to obtain the remaining spatial coordinate combination of the N atoms in the flexible ring; obtaining the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule based on the remaining spatial coordinate combination of the N atoms in the flexible ring; and constructing the initial ring conformation set corresponding to the target molecule using the spatial coordinate combination of the N atoms in the flexible ring and the spatial coordinates of the non-cyclic atoms includes: constructing the initial ring conformation set corresponding to the target molecule using the remaining spatial coordinate combination of the N atoms in the flexible ring and the spatial coordinates of the non-cyclic atoms.

[0012] In some embodiments, optimizing the initial ring conformation set to obtain the target ring conformation set corresponding to the target molecule includes: optimizing the initial ring conformation set using a molecular force field and / or a semi-empirical method to obtain an optimized ring conformation set; and performing molecular similarity calculations on the conformations in the optimized ring conformation set to filter the optimized ring conformation set for similarity, thereby obtaining the target ring conformation set.

[0013] A second aspect of this application discloses an apparatus for generating molecular ring conformations. The apparatus includes: an information acquisition module for acquiring molecular information of a target molecule; a molecular processing module for extracting a corresponding flexible ring from the target molecule based on the molecular information and processing the flexible ring according to a preset rule to obtain an initial ring conformation set corresponding to the target molecule; and an optimization module for optimizing the initial ring conformation set to obtain a target ring conformation set corresponding to the target molecule.

[0014] A third aspect of this application discloses an electronic device including a memory and a processor coupled to each other, the processor being configured to execute program instructions stored in the memory to implement the method for generating the molecular ring conformation described in the first aspect.

[0015] The fourth aspect of this application discloses a non-volatile computer-readable storage medium storing program instructions thereon, which, when executed by a processor, implement the method for generating the molecular ring conformation described in the first aspect.

[0016] The beneficial effects of this application are as follows: obtaining molecular information of the target molecule, extracting the corresponding flexible ring from the target molecule based on the molecular information, processing the flexible ring according to preset rules to obtain the initial ring conformation set corresponding to the target molecule, and optimizing the initial ring conformation set to obtain the target ring conformation set corresponding to the target molecule. In this regard, by processing the flexible ring to generate ring conformations, the system conformation of generating flexible rings is realized in the absence of a conformation library. Attached Figure Description

[0017] The present application will be further described below with reference to the accompanying drawings and embodiments. In the drawings:

[0018] Figure 1 is a schematic flowchart of a method for generating molecular ring conformations according to an embodiment of this application;

[0019] Figure 2 is a schematic diagram of the partitioning effect of a planar N-sided polygon according to an embodiment of this application;

[0020] Figure 3 is a schematic diagram of the effect of dihedral angle transformation between triangles divided by a planar N-sided polygon in one embodiment of this application;

[0021] Figure 4 is a schematic diagram of the effect of dihedral angle transformation between triangles divided by a planar N-sided polygon in another embodiment of this application;

[0022] Figure 5 is a schematic diagram of the effect of ring conformation filtering according to an embodiment of this application;

[0023] Figure 6 is a schematic diagram of the structure of the apparatus for generating molecular ring conformations according to an embodiment of this application;

[0024] Figure 7 is a schematic diagram of the structure of an electronic device according to an embodiment of this application;

[0025] Figure 8 is a schematic diagram of the structure of a non-volatile computer-readable storage medium according to an embodiment of this application. Detailed Implementation

[0026] In this application, the reference to "embodiment" means that a specific feature, structure, or characteristic described in connection with an embodiment may be included in at least one embodiment of this application. The appearance of this phrase in various places throughout the specification does not necessarily refer to the same embodiment, nor is it a separate or alternative embodiment mutually exclusive with other embodiments. It will be explicitly and implicitly understood by those skilled in the art that the embodiments described herein can be combined with other embodiments.

[0027] In this application, the term "and / or" is merely a description of the relationship between related objects, indicating that three relationships can exist. For example, A and / or B can represent three cases: A alone, A and B simultaneously, and B alone. Additionally, the character " / " generally indicates that the preceding and following related objects are in an "or" relationship. Furthermore, "many" in this application means two or more. Moreover, the term "at least one" in this application means any combination of at least two of any one or more of a plurality of objects. For example, including at least one of A, B, and C can mean including any one or more elements selected from the set consisting of A, B, and C. Furthermore, the terms "first," "second," and "third" in this application are used for descriptive purposes only and should not be construed as indicating or implying relative importance or implicitly specifying the number of indicated technical features.

[0028] The goal of conformation generation is to generate a set of possible conformations for a given molecule. Common methods include systematic conformation generation, random conformation generation, and knowledge-based conformation generation. Systematic conformation generation can efficiently traverse the conformation space, but because atoms within rings are connected end-to-end and the values ​​of flexible angles within rings are coupled, this method is only applicable to non-cyclic fragments and cannot be used for the conformation generation of flexible rings. Random conformation generation methods have low computational cost, but cannot guarantee that the set includes the main low-energy conformations. Knowledge-based conformation generation methods require a conformation library; when similar structures are lacking in the library, they are unlikely to produce reasonable results. Currently, a considerable number of small molecule compounds contain flexible ring structures, but a method for systematically generating the conformations of flexible rings in small molecule compounds is lacking.

[0029] Therefore, this application proposes a method, apparatus, electronic device, and storage medium for generating molecular ring conformations.

[0030] To enable those skilled in the art to better understand the technical solution of this application, the technical solution of this application will be further described in detail below with reference to the accompanying drawings and specific embodiments.

[0031] Please refer to Figure 1, which is a schematic flowchart of a method for generating a molecular ring conformation according to an embodiment of this application. The subject executing this method can be an electronic device with computing capabilities, such as a microcomputer, a server, and mobile devices such as laptops and tablets.

[0032] It should be noted that if substantially the same result is obtained, the method of this application is not limited to the process sequence shown in Figure 1.

[0033] In some possible implementations, this method can be implemented by the processor calling computer-readable instructions stored in memory, as shown in Figure 1. The method may include the following steps:

[0034] S11: Obtain molecular information of the target molecule.

[0035] The target molecule can be a molecule with a reasonable spatial structure. Molecular information of the target molecule can be obtained, for example, by acquiring a molecular structure file, i.e., a molecular structure file with a reasonable spatial structure. A molecular structure with a reasonable spatial structure refers to a molecular structure obtained through optimization operations. Molecular information is read from the molecular structure file, including the element symbols, coordinates, and bonding information of each atom in the molecule. Alternatively, molecular information of the target molecule can also be obtained by directly inputting various molecular information items; this application does not limit the input format of the molecular information.

[0036] S12: Based on the molecular information, extract the corresponding flexible ring from the target molecule and process the flexible ring according to the preset rules to obtain the initial ring conformation set corresponding to the target molecule.

[0037] Based on molecular information, the corresponding flexible rings are extracted from the target molecule. This involves extracting the flexible rings from the target molecule based on its molecular information. For example, using the molecular structure file of the target molecule, the molecule is cut into flexible ring fragments and non-flexible ring fragments, and the corresponding flexible rings are extracted from these fragments. For instance, this could be an N-membered ring containing N atoms. The flexible rings are then processed according to preset rules. For example, the preset rules could be based on planar polygons, converting the extracted flexible ring fragments into planar polygons for processing. For instance, an N-membered ring is converted into a planar N-sided polygon. By performing the planar polygon-based processing of the flexible rings, an initial set of ring conformations corresponding to the target molecule is obtained. This initial set of ring conformations can be derived from the extracted flexible rings. For example, after processing the N-membered ring based on planar N-sided polygons, a set of possible conformations for the N-membered ring is obtained.

[0038] S13: Optimize the initial set of ring conformations to obtain the target set of ring conformations corresponding to the target molecule.

[0039] The process of processing the flexible ring according to preset rules yields the initial ring conformation set corresponding to the target molecule. Optimizing the initial ring conformation set can be done by optimizing the possible initial conformations of the flexible ring extracted from the molecule. For example, the initial ring conformation set can be screened according to preset methods to obtain flexible ring conformations that meet the target conditions, thereby obtaining the target ring conformation set corresponding to the target molecule.

[0040] In this embodiment, molecular information of the target molecule is obtained, and a corresponding flexible ring is extracted from the target molecule based on the molecular information. The flexible ring is processed according to preset rules to obtain an initial ring conformation set corresponding to the target molecule. The initial ring conformation set is then optimized to obtain a target ring conformation set corresponding to the target molecule. In this embodiment, the operation of processing the flexible ring to generate ring conformations realizes the generation of a system conformation of flexible rings in the absence of a conformation library.

[0041] In some embodiments, the flexible ring comprises N atoms, and the flexible ring is transformed into a planar N-sided polygon with N atoms as vertices, and each vertex has initial spatial coordinates, where N is a positive integer greater than or equal to 4.

[0042] The flexible ring comprises N atoms, where N is a positive integer greater than or equal to 4. Further, N can be a positive integer greater than or equal to 4 and less than or equal to 9, such as 4, 5, 6, 7, 8, 9, etc. For example, the flexible ring can be cyclopentane, meaning it comprises 5 carbon atoms. The flexible ring is processed based on planar polygons, that is, the flexible ring is transformed into a planar polygon. The planar polygon is a planar N-sided polygon with N atoms as vertices, which can be a regular N-sided polygon. For example, when the flexible ring is cyclohexane, transforming it into a planar polygon results in a planar regular hexagon with 6 carbon atoms as vertices. The flexible ring is transformed into a planar N-sided polygon with N atoms as vertices, where N is a positive integer greater than or equal to 4, and each vertex has initial spatial coordinates. This involves calculating the spatial coordinates of each atom that is a vertex. For example, the default side length of the planar N-sided polygon is 1.5 angstroms. The initial spatial coordinates are calculated using the spatial position of each vertex of a regular N-gon. That is, before processing the flexible ring according to the preset rules, the flexible ring can be converted into a planar polygon, and then the planar polygon can be processed according to the preset rules to obtain the corresponding initial ring configuration set.

[0043] In some embodiments, the flexible ring is processed according to a preset rule to obtain an initial ring conformation set corresponding to the target molecule, including: dividing a planar N-sided polygon into multiple triangular layers, wherein each of the multiple triangular layers includes at least one triangle; obtaining a combination of spatial coordinates of N atoms in the flexible ring by changing the dihedral angles between the triangles in the multiple triangular layers based on the initial spatial coordinates of the vertices of the planar N-sided polygon; and constructing an initial ring conformation set corresponding to the target molecule using the combination of spatial coordinates of N atoms in the flexible ring.

[0044] Divide the planar N-sided polygon into multiple triangular layers, that is, divide the planar N-sided polygon into several triangular layers by grouping the three adjacent vertices of the planar N-sided polygon into several triangular layers. Each of the multiple triangular layers includes at least one triangle. For example, if the planar quadrilateral is divided according to a preset rule, two triangular layers can be obtained. One triangular layer includes a triangle 1, and the other triangular layer includes a triangle 2. Based on the initial spatial coordinates of the vertices of the planar N-sided polygon, by changing the dihedral angles between triangles in multiple triangular layers, the spatial coordinate combinations of N atoms in the flexible ring can be obtained. For example, if the flexible ring in the target molecule is a four-membered ring, the corresponding planar quadrilateral has four vertices A, B, C, and D. By fixing the initial spatial coordinates of the three vertices A, B, and C of triangle 1 and changing the dihedral angle between triangle 1 and triangle 2, the possible spatial coordinates of vertex D in triangle 2 can be obtained, such as D1, D2, D3, etc., thus obtaining the spatial coordinate combinations of N atoms in the flexible ring, that is, the spatial coordinate combinations of all vertices of the N-sided polygon. For example, it can be the spatial coordinate combinations of all vertices A, B, C, and D of the quadrilateral, such as (A, B, C, D1), (A, B, C, D2), etc. Furthermore, by using the spatial coordinate combination of N atoms in the flexible ring, an initial set of ring conformations corresponding to the target molecule is constructed. For example, if the target molecule includes atoms A, B, C, D, and E, a spatial coordinate combination of 4 atoms (A, B, C, D) in the flexible ring can be (A1, B1, C1, D1), and a spatial coordinate combination can correspond to a ring conformation.

[0045] In some embodiments, an initial set of ring conformations corresponding to the target molecule is constructed using the spatial coordinate combination of N atoms in the flexible ring, including: obtaining the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule based on the spatial coordinate combination of N atoms in the flexible ring; and constructing the initial set of ring conformations corresponding to the target molecule using the spatial coordinate combination of N atoms in the flexible ring and the spatial coordinates of non-cyclic atoms.

[0046] Based on the spatial coordinate combination of N atoms in the flexible ring, the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule are obtained. For example, obtaining the spatial coordinate combination of all vertices of an N-sided polygon yields the spatial coordinate combination of the N atoms in the flexible ring. Based on the spatial coordinate combination of the N atoms in the flexible ring, the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule are obtained. That is, the spatial coordinates of atoms adjacent to the N atoms in the flexible ring but not participating in ring formation are obtained. For example, in cyclobutane, carbon atoms participate in ring formation, and hydrogen atoms can be adjacent to carbon atoms but not participating in ring formation. That is, based on the spatial coordinates of the 4 carbon atoms in cyclobutane and the corresponding spatial coordinates of the 8 hydrogen atoms that do not participate in ring formation.

[0047] Furthermore, by combining the spatial coordinates of the N atoms in the flexible ring with the spatial coordinates of the non-cyclic atoms, such as the spatial coordinates of the four carbon atoms (C1, C2, C3, C4) in cyclobutane and the spatial coordinates of the eight non-cyclic hydrogen atoms (H1, H2, H3, H4, H5, H6, H7, H8), an initial ring conformation set corresponding to the target molecule can be constructed. This means obtaining the spatial coordinate combination of the four carbon atoms and eight hydrogen atoms, which in turn yields the initial ring conformation set of cyclobutane. The initial ring conformation set of the target molecule includes multiple conformations of the target molecule. For example, the initial ring conformation set of cyclobutane includes conformation 1, which can be represented by spatial coordinates, such as (C1, C2, C3, C4, H1, H2, H3, H4, H5, H6, H7, H8).

[0048] In some embodiments, dividing a planar N-sided polygon into multiple triangular layers includes: performing i division operations on the planar N-sided polygon with three adjacent vertices as a group, such that each division operation yields at least one triangular layer, where i is a positive integer greater than or equal to 1, the latter division operation in the i-th division operation is to divide the planar region outside the triangular layer obtained by the former division operation, and the remaining triangular layer after the last division operation in the i-th division operation includes one triangle.

[0049] The planar N-sided polygon obtained by transforming an N-membered ring is divided into multiple triangular layers. This includes: performing i division operations on the planar N-sided polygon with three adjacent vertices as a group, so that each division operation yields at least one triangular layer, where i is a positive integer greater than or equal to 1. Taking cycloheptane as an example, a 7-membered ring is transformed into a heptagon, including vertices numbered 0, 1, 2, 3, 4, 5, 6, as shown in Figure 2. Figure 2 is a schematic diagram of the division effect of a planar N-sided polygon according to an embodiment of this application. The first division operation is performed on the planar heptagon with three adjacent vertices as a group. Starting from vertex 0, we obtain the first layer of triangles, including (0,1,2), (2,3,4), and (4,5,6). The remaining triangles are quadrilaterals (0,2,4,6). Taking three adjacent vertices as a group, we perform a second division operation on the remaining quadrilaterals (0,2,4,6). Starting from vertex 0, we obtain the second layer of triangles (0,2,4) and the third layer of triangles (0,4,6). In other words, we perform two division operations on the planar heptagon, taking three adjacent vertices as a group, so that each division operation yields at least one triangle layer, resulting in a total of three triangle layers.

[0050] In the i-th partitioning operation, the latter partitioning operation between two adjacent partitioning operations partitions the planar region outside the triangular layer obtained by the former partitioning operation. Taking cycloheptane as an example, the latter partitioning operation between two adjacent partitioning operations in the i-th partitioning operation partitions the planar region outside the triangular layer obtained by the former partitioning operation. That is, the second partitioning operation partitions the planar quadrilateral outside the triangular layer obtained by the first partitioning operation. The remaining triangular layer after the last partitioning operation in the i-th partitioning operation includes a triangle. That is, in the partitioning operation of the planar heptagon, the third triangular layer remaining after the last partitioning operation, i.e., after the second partitioning operation, includes a triangle (0,4,6).

[0051] In some embodiments, the multiple triangular layers include an i-th triangular layer and an (i+1)-th triangular layer, wherein the i-th triangular layer and the (i+1)-th triangular layer are triangular layers obtained by performing two adjacent partitioning operations, and i is a positive integer greater than or equal to 1; based on the initial spatial coordinates of the vertices of the planar N-sided polygon, the combination of spatial coordinates of N atoms in the flexible ring is obtained by changing the dihedral angles between the triangles in the multiple triangular layers, including: keeping the vertex coordinates of the (i+1)-th triangular layer as the corresponding initial spatial coordinates, changing the dihedral angles between the i-th triangular layer and the (i+1)-th triangular layer according to a preset dihedral angle value list, so as to obtain the coordinates of each vertex in the i-th triangular layer except for the vertex with the initial spatial coordinates, thereby obtaining the combination of spatial coordinates of N atoms in the flexible ring.

[0052] Performing i partitioning operations on a planar N-sided polygon yields multiple triangular layers, including the i-th triangular layer and the (i+1)-th triangular layer, where i is a positive integer greater than or equal to 1. For example, if one partitioning operation is performed, the triangular layers include the 1st and 2nd triangular layers; if one partitioning operation is performed, the triangular layers include the 1st, 2nd, and 3rd triangular layers. The i-th and (i+1)-th triangular layers are obtained by performing two consecutive partitioning operations. This can be understood as the 1st and 2nd triangular layers being obtained by performing two consecutive partitioning operations, and the 2nd and 3rd triangular layers being obtained by performing two consecutive partitioning operations.

[0053] Further, using the cycloheptane example described above, the 7-membered ring is divided twice to obtain three triangular layers, as shown in Figure 3. Figure 3 is a schematic diagram illustrating the effect of dihedral angle transformation between triangles divided by the planar N-sided polygon in one embodiment of this application. The vertex coordinates of the (i+1)th triangular layer are kept as the corresponding initial spatial coordinates, that is, the initial spatial coordinates of the vertex (0,4,6) of the 3rd triangular layer are fixed. The dihedral angle between the i-th and i+1-th triangular layers is changed according to a preset dihedral angle value list, where the dihedral angle value list is a preset dihedral angle change angle between triangular layers, which can include 4-9 sets of values, such as 90°, 135°, 170°, -170°, -135°, -90°, etc. Obtain the coordinates of all vertices in the i-th triangle layer except for those with initial spatial coordinates. This means fixing the initial spatial coordinates of the vertices of triangle (0,4,6) in the 3rd triangle layer. Then, change the dihedral angle between the 2nd and 3rd triangle layers according to a preset dihedral angle value list. For example, rotate triangle (0,2,4) in the 2nd layer along axis 0-4, and change the dihedral angle D(2,0,4,6) between triangle (0,2,4) and triangle (0,4,6) according to the dihedral angle value list (90°, 135°, 170°, -170°, -135°, -90°). This allows you to calculate the coordinates of vertex 2, resulting in six possible spatial coordinates for vertices 0, 2, 4, and 6. The combination involves changing the dihedral angle between the first triangle layer and the triangle layer with known vertex coordinates according to a preset dihedral angle value list. For example, based on the coordinates of vertices 0, 2, 4, 6, the triangles (0, 1, 2), (2, 3, 4), and (4, 5, 6) are rotated along axes 0-2, 2-4, and 4-6 respectively. The dihedral angles D(1, 0, 2, 4), D(3, 2, 4, 0), and D(5, 4, 6, 0) are changed according to the dihedral angle value list to calculate the spatial coordinate values ​​of vertices 1, 3, and 5. This yields the spatial coordinate combination of all vertices 0, 1, 2, 3, 4, 5, and 6 of the N-sided polygon, which in turn yields the spatial coordinate combination of the 7 atoms in the flexible ring.

[0054] In some embodiments, based on the initial spatial coordinates of the vertices of the planar N-sided polygon, the spatial coordinate combination of N atoms in the flexible ring is obtained by changing the dihedral angles between the triangles in multiple triangular layers. This includes: keeping the vertex coordinates of any one of the triangular layers as the corresponding initial spatial coordinates; changing the dihedral angles between any one triangular layer and any adjacent triangular layers according to a preset dihedral angle value list, so as to obtain the coordinates of each vertex in the adjacent triangular layers of any one triangular layer except for the vertex with the initial spatial coordinates, thereby obtaining the spatial coordinate combination of N atoms in the flexible ring.

[0055] Continuing with the example of cycloheptane, as shown in Figure 4, Figure 4 is a schematic diagram of the effect of dihedral angle transformation between triangles divided by a planar N-sided polygon in another embodiment of this application. The vertex coordinates of any one of the multiple triangular layers are kept as the corresponding initial spatial coordinates. For example, a triangular layer includes one triangle. The vertex coordinates 0, 1, 2 of the triangle are fixed. The dihedral angle between any two adjacent triangles is changed according to a preset dihedral angle value list. Adjacent triangles refer to triangles sharing a common side. For example, the dihedral angle can be changed according to the preset dihedral angle value list (90°, ...). By changing the dihedral angle D(1,0,2,4) between triangles (0,1,2) and (0,2,4) using the values ​​135°, 170°, -170°, -135°, and -90°, we can calculate the coordinates of vertex 4. This gives us six possible spatial coordinate combinations for vertices 1, 0, 2, and 4. Based on these known spatial coordinate combinations, we can calculate the spatial coordinates of vertices 3 and 6, and further calculate the spatial coordinates of vertex 5. This gives us all the spatial coordinate combinations for the N-sided polygon (0, 1, 2, 3, 4, 5, 6), which in turn gives us the spatial coordinate combinations for the seven atoms in the flexible ring.

[0056] In some embodiments, obtaining the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule based on the spatial coordinate combination of the N atoms in the flexible ring includes: obtaining the difference between the intra-ring bond angle corresponding to any spatial coordinate combination and the corresponding intra-ring bond angle in the target molecule; if there is an intra-ring bond angle with a difference greater than a preset value, deleting the spatial coordinate combination to obtain the remaining spatial coordinate combination of the N atoms in the flexible ring; obtaining the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule based on the remaining spatial coordinate combination of the N atoms in the flexible ring; and constructing an initial ring conformation set corresponding to the target molecule using the spatial coordinate combination of the N atoms in the flexible ring and the spatial coordinates of the non-cyclic atoms, including: constructing an initial ring conformation set corresponding to the target molecule using the remaining spatial coordinate combination of the N atoms in the flexible ring and the spatial coordinates of the non-cyclic atoms.

[0057] Based on the spatial coordinate combination of N atoms in the flexible ring, the difference between the corresponding intra-ring bond angle under any spatial coordinate combination and the corresponding intra-ring bond angle in the target molecule is obtained. Taking cycloheptane as an example, the corresponding intra-ring bond angle in the target molecule can be the intra-ring bond angle of cycloheptane. For example, the intra-ring bond angle of cycloheptane can correspond to the interior angle of a heptagon. For example, spatial coordinate combination 1 of cycloheptane, that is, the intra-ring bond angle corresponding to any spatial coordinate combination can be the intra-ring bond angle corresponding to spatial coordinate combination 1 of cycloheptane.

[0058] If, under any spatial coordinate combination, there exists an intra-ring bond angle whose difference with the corresponding intra-ring bond angle in the target molecule is greater than a preset value, that spatial coordinate combination is deleted to obtain the remaining spatial coordinate combinations of N atoms in the flexible ring. This can be understood as follows: for a spatial coordinate combination, each intra-ring bond angle under that combination needs to be compared one-to-one with the corresponding bond angle in the original structure. If the difference between any bond angle and the corresponding bond angle in the original structure is greater than a preset value, then that combination is deleted. For example, if the flexible ring is a five-membered ring, we obtain a spatial coordinate combination 2 for the five-membered ring. The five-membered ring corresponds to five bond angles. We compare the intra-ring bond angle 1 under this combination with the intra-ring bond angle 1 of the original structure, the intra-ring bond angle 2 under this combination with the intra-ring bond angle 2 of the original structure, and so on, comparing the intra-ring bond angle 5 under this combination with the intra-ring bond angle 5 of the original structure. If the difference between the intra-ring bond angle 1 under this combination and the intra-ring bond angle 1 of the original structure is greater than a preset value, then the spatial coordinate combination 2 of the five-membered ring is deleted. The same applies to other intra-ring bond angles.

[0059] The deletion operation for spatial coordinate combinations whose difference from the intra-ring bond angle in the target molecule is greater than a preset value can be performed after obtaining any spatial coordinate combination of the flexible ring, or after obtaining all spatial coordinate combinations of the flexible ring. This application does not specifically limit this.

[0060] Based on the remaining spatial coordinates of the N atoms in the flexible ring, the spatial coordinates of the non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule are obtained. Specifically, spatial coordinate combinations in the N atoms' spatial coordinate combinations where the difference between the corresponding intra-ring bond angles and the intra-ring bond angles in the target molecule is greater than a preset value are deleted, resulting in the remaining spatial coordinates of the N atoms in the flexible ring. Then, the internal coordinates of the non-cyclic atoms adjacent to the N atoms in the flexible ring are read from the target molecule; that is, the spatial coordinates of the non-cyclic atoms are calculated based on their internal coordinates and the spatial coordinates of the ring atoms. Furthermore, using the remaining spatial coordinates of the N atoms in the flexible ring and the spatial coordinates of the non-cyclic atoms, an initial set of ring conformations corresponding to the target molecule is constructed.

[0061] In some embodiments, optimizing the initial set of ring conformations to obtain the target set of ring conformations corresponding to the target molecule includes: optimizing the initial set of ring conformations using a molecular force field and / or a semi-empirical method to obtain an optimized set of ring conformations; performing molecular similarity calculations on the conformations in the optimized set of ring conformations to filter the optimized set of ring conformations for similarity, thereby obtaining the target set of ring conformations.

[0062] By obtaining the spatial coordinates of non-ring atoms adjacent to N atoms in the flexible ring from the molecular information, and combining these coordinates with the spatial coordinates of the N atoms in the flexible ring after removing unreasonable structures according to preset conditions, the initial ring conformation set corresponding to the target molecule is obtained. The initial ring conformation set is then optimized using molecular force fields and / or semi-empirical methods to obtain an optimized ring conformation set. The molecular force field describes the molecular potential energy using a potential function and corresponding empirical parameters, while the semi-empirical method introduces approximate and empirical parameters to calculate the molecular potential energy within a quantum mechanical framework. For example, using a cascaded optimization of the conformations in the initial ring conformation set using a molecular force field (MMFF94 force field) and a semi-empirical method (DFTB) yields the optimized ring conformation set corresponding to the molecule. Molecular similarity calculations are performed on the conformations in the optimized ring conformation set to filter the similarity of the optimized ring conformation set. For example, similar conformations can be filtered based on the magnitude of the RMSD value. Only the conformation with the lowest energy is retained in a group of similar conformations. Taking the above-mentioned cycloheptane as an example, as shown in Figure 5, Figure 5 is a schematic diagram of the effect of ring conformation filtering in an embodiment of this application. The internal coordinate representation of the non-cyclic atoms adjacent to N atoms in the flexible ring is read from the target molecule, and the spatial coordinates of the non-cyclic atoms are calculated based on the internal coordinates of the non-cyclic atoms and the spatial coordinates of the ring atoms to obtain the initial ring conformation set 1 of cycloheptane. After filtering similar conformations based on the magnitude of the RMSD value, the target conformation set 2 is obtained, that is, two conformations covering all known low-energy conformations are obtained.

[0063] Please refer to Figure 6, which is a schematic diagram of the structure of the molecular ring conformation generation apparatus according to an embodiment of this application. The molecular ring conformation generation apparatus 600 includes an information acquisition module 610, a molecular processing module 620, and an optimization module 630.

[0064] The information acquisition module 610 is used to acquire molecular information of the target molecule.

[0065] The target molecule can be a molecule with a reasonable spatial structure. The information acquisition module 610 acquires the molecular information of the target molecule, such as a molecular structure file, i.e., a molecular structure file with a reasonable spatial structure. A molecular structure with a reasonable spatial structure refers to a molecular structure obtained through optimization. Molecular information is read from the molecular structure file, including the element symbols, coordinates, and bonding information of each atom in the molecule. Alternatively, the information acquisition module 610 can acquire directly input molecular information. This application does not limit the input format of the molecular information.

[0066] The molecular processing module 620 is used to extract the corresponding flexible ring from the target molecule based on the molecular information, and process the flexible ring according to preset rules to obtain the initial ring conformation set corresponding to the target molecule.

[0067] The optimization module 630 is used to optimize the initial ring conformation set to obtain the target ring conformation set corresponding to the target molecule.

[0068] The aforementioned molecular ring conformation generation device 600 is used to acquire molecular information of a target molecule, extract corresponding flexible rings from the target molecule based on the molecular information, process the flexible rings according to preset rules to obtain an initial ring conformation set corresponding to the target molecule, and optimize the initial ring conformation set to obtain a target ring conformation set corresponding to the target molecule. In this way, by processing the flexible rings to generate ring conformations, a system conformation for generating flexible rings is realized in the absence of a conformation library.

[0069] In some embodiments, the flexible ring comprises N atoms, and the flexible ring is transformed into a planar N-sided polygon with N atoms as vertices, and each vertex has initial spatial coordinates, where N is a positive integer greater than or equal to 4.

[0070] In some embodiments, the molecular processing module 620 processes the flexible ring according to a preset rule to obtain an initial ring conformation set corresponding to the target molecule, including: dividing the planar N-sided polygon into multiple triangular layers, wherein each of the multiple triangular layers includes at least one triangle; obtaining a combination of spatial coordinates of N atoms in the flexible ring by changing the dihedral angles between the triangles in the multiple triangular layers based on the initial spatial coordinates of the vertices of the planar N-sided polygon; and constructing an initial ring conformation set corresponding to the target molecule using the combination of spatial coordinates of N atoms in the flexible ring.

[0071] In some embodiments, the molecular processing module 620 constructs an initial ring conformation set corresponding to the target molecule using the spatial coordinate combination of N atoms in the flexible ring, including: obtaining the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule based on the spatial coordinate combination of N atoms in the flexible ring; and constructing the initial ring conformation set corresponding to the target molecule using the spatial coordinate combination of N atoms in the flexible ring and the spatial coordinates of non-cyclic atoms.

[0072] In some embodiments, the molecular processing module 620 divides the planar N-sided polygon into multiple triangular layers by: performing i division operations on the planar N-sided polygon with three adjacent vertices as a group, such that each division operation yields at least one triangular layer, where i is a positive integer greater than or equal to 1, the latter division operation in the i-th division operation divides the planar region outside the triangular layer obtained by the former division operation, and the remaining triangular layer after the last division operation in the i-th division operation includes one triangle.

[0073] In some embodiments, the multiple triangular layers include an i-th triangular layer and an (i+1)-th triangular layer, wherein the i-th triangular layer and the (i+1)-th triangular layer are triangular layers obtained by performing two adjacent partitioning operations, and i is a positive integer greater than or equal to 1; the molecular processing module 620 obtains the spatial coordinate combination of N atoms in the flexible ring by changing the dihedral angles between the triangles in the multiple triangular layers based on the initial spatial coordinates of the vertices of the planar N-sided polygon, including: keeping the vertex coordinates of the (i+1)-th triangular layer as the corresponding initial spatial coordinates, changing the dihedral angle between the i-th triangular layer and the (i+1)-th triangular layer according to a preset dihedral angle value list, so as to obtain the coordinates of each vertex in the i-th triangular layer except for the vertex with the initial spatial coordinates, thereby obtaining the spatial coordinate combination of N atoms in the flexible ring.

[0074] In some embodiments, the molecular processing module 620 obtains a combination of spatial coordinates of N atoms in a flexible ring by changing the dihedral angles between triangles in multiple triangular layers, based on the initial spatial coordinates of the vertices of the planar N-sided polygon. This includes: maintaining the vertex coordinates of any one of the triangular layers as the corresponding initial spatial coordinates; changing the dihedral angles between any one triangular layer and any adjacent triangular layer according to a preset dihedral angle value list, so as to obtain the vertex coordinates of any adjacent triangular layer other than the vertices with initial spatial coordinates, thereby obtaining a combination of spatial coordinates of N atoms in the flexible ring.

[0075] In some embodiments, the molecular processing module 620 obtains the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule based on the spatial coordinate combination of the N atoms in the flexible ring, including: obtaining the difference between the intra-ring bond angle corresponding to any spatial coordinate combination and the corresponding intra-ring bond angle in the target molecule; if there is an intra-ring bond angle with a difference greater than a preset value, the spatial coordinate combination is deleted to obtain the remaining spatial coordinate combination of the N atoms in the flexible ring; obtaining the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule based on the remaining spatial coordinate combination of the N atoms in the flexible ring; and constructing an initial ring conformation set corresponding to the target molecule using the spatial coordinate combination of the N atoms in the flexible ring and the spatial coordinates of the non-cyclic atoms, including: constructing an initial ring conformation set corresponding to the target molecule using the remaining spatial coordinate combination of the N atoms in the flexible ring and the spatial coordinates of the non-cyclic atoms.

[0076] In some embodiments, the optimization module 630 is used to optimize the initial ring conformation set to obtain the target ring conformation set corresponding to the target molecule, including: optimizing the initial ring conformation set using a molecular force field and / or a semi-empirical method to obtain an optimized ring conformation set; performing molecular similarity calculations on the conformations in the optimized ring conformation set to filter the optimized ring conformation set for similarity, thereby obtaining the target ring conformation set.

[0077] Those skilled in the art will understand that, in the above-described method of the specific implementation, the order in which each step is written does not imply a strict execution order and does not constitute any limitation on the implementation process. The specific execution order of each step should be determined by its function and possible internal logic.

[0078] Please refer to Figure 7, which is a schematic diagram of the structure of an electronic device according to an embodiment of this application. The electronic device 70 includes a memory 71 and a processor 72 coupled to each other. The processor 72 is used to execute program instructions stored in the memory 71 to implement the steps of the above-described method embodiment for generating the molecular ring conformation. In a specific implementation scenario, the electronic device 70 may include, but is not limited to, a microcomputer or a server.

[0079] Specifically, processor 72 controls itself and memory 71 to implement the steps of the method embodiment for generating the molecular ring conformation described above. Processor 72 can also be called a CPU (Central Processing Unit), and it may be an integrated circuit chip with signal processing capabilities. Processor 72 can also be a general-purpose processor, a digital signal processor (DSP), an application-specific integrated circuit (ASIC), a field-programmable gate array (FPGA), or other programmable logic devices, discrete gate or transistor logic devices, or discrete hardware components. A general-purpose processor can be a microprocessor or any conventional processor. Furthermore, processor 72 can be implemented using integrated circuit chips.

[0080] Please refer to Figure 8, which is a schematic diagram of the structure of a non-volatile computer-readable storage medium according to an embodiment of this application. The non-volatile computer-readable storage medium 80 is used to store a computer program 801. When the computer program 801 is executed by a processor, such as the processor 72 in the embodiment of Figure 7 above, it is used to implement the steps of the above-described method embodiment for generating molecular ring conformations.

[0081] The description of the various embodiments above tends to emphasize the differences between the various embodiments. The similarities or similarities between them can be referred to, and for the sake of brevity, they will not be repeated here.

[0082] In the several embodiments provided in this application, it should be understood that the disclosed methods and related devices can be implemented in other ways. For example, the related device implementations described above are merely illustrative. For instance, the division of modules or units is only a logical functional division, and in actual implementation, there may be other division methods. For example, units or components may be combined or integrated into another system, or some features may be ignored or not executed. Furthermore, the coupling or direct coupling or communication disconnection shown or discussed may be indirect coupling or communication disconnection through some interfaces, devices, or units, and may be electrical, mechanical, or other forms.

[0083] Furthermore, the functional units in the various embodiments of this application can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit. The integrated unit can be implemented in hardware or as a software functional unit.

[0084] If the integrated unit is implemented as a software functional unit and sold or used as an independent product, it can be stored in a computer-readable storage medium. Based on this understanding, the technical solution of this application, in essence, or the part that contributes to the prior art, or all or part of the technical solution, can be embodied in the form of a software product. This computer software product is stored in a storage medium and includes several instructions to cause a computer device (which may be a personal computer, server, or network device, etc.) or processor to execute all or part of the steps of the methods of various embodiments of this application. The aforementioned storage medium includes various media capable of storing program code, such as USB flash drives, portable hard drives, read-only memory (ROM), random access memory (RAM), magnetic disks, or optical disks.

[0085] Those skilled in the art will readily recognize that numerous modifications and variations can be made to the apparatus and method while maintaining the teachings of this application. Therefore, the above disclosure should be considered limited only by the scope of the appended claims.

Claims

1. A method for generating a molecular ring conformation, characterized in that, include: Obtain molecular information of the target molecule; Based on the molecular information, a corresponding flexible ring is extracted from the target molecule, and the flexible ring is processed according to a preset rule to obtain an initial ring conformation set corresponding to the target molecule. The flexible ring includes N atoms, where N is a positive integer greater than or equal to 4. The initial ring conformation set is optimized to obtain a target ring conformation set corresponding to the target molecule. The process of processing the flexible ring according to the preset rule to obtain the initial ring conformation set corresponding to the target molecule includes: converting the flexible ring into a planar N-sided polygon with N atoms as vertices, and each vertex having initial spatial coordinates; performing i partitioning operations on the planar N-sided polygon with three adjacent vertices as a group, such that each partitioning operation yields at least one triangle. The planar N-sided polygon is divided into multiple triangular layers. In the i-th division operation, the subsequent division operation between two adjacent division operations divides the planar region outside the triangular layer obtained from the previous division operation. The remaining triangular layer after the last division operation in the i-th division operation includes one triangle, where i is a positive integer greater than or equal to 1. Each of the multiple triangular layers includes at least one triangle. Based on the initial spatial coordinates of the vertices of the planar N-sided polygon, the spatial coordinate combination of N atoms in the flexible ring is obtained by changing the dihedral angles between the triangles in the multiple triangular layers. Using the spatial coordinate combination of the N atoms in the flexible ring, an initial ring conformation set corresponding to the target molecule is constructed.

2. The method according to claim 1, characterized in that, The step of constructing an initial ring conformation set corresponding to the target molecule using the spatial coordinate combination of N atoms in the flexible ring includes: obtaining the spatial coordinates of non-ring atoms in the target molecule that are adjacent to the N atoms in the flexible ring based on the spatial coordinate combination of N atoms in the flexible ring; and constructing the initial ring conformation set corresponding to the target molecule using the spatial coordinate combination of N atoms in the flexible ring and the spatial coordinates of the non-ring atoms.

3. The method according to claim 1, characterized in that, The plurality of triangular layers include an i-th triangular layer and an (i+1)-th triangular layer, wherein the i-th triangular layer and the (i+1)-th triangular layer are triangular layers obtained by performing two adjacent partitioning operations, and i is a positive integer greater than or equal to 1; the step of obtaining the spatial coordinate combination of N atoms in the flexible ring by changing the dihedral angle between the triangles in the plurality of triangular layers based on the initial spatial coordinates of the vertices of the planar N-sided polygon includes: keeping the vertex coordinates of the (i+1)-th triangular layer as the corresponding initial spatial coordinates, changing the dihedral angle between the i-th triangular layer and the (i+1)-th triangular layer according to a preset dihedral angle value list, so as to obtain the coordinates of each vertex in the i-th triangular layer except for the vertex with the initial spatial coordinates, thereby obtaining the spatial coordinate combination of N atoms in the flexible ring.

4. The method according to claim 1, characterized in that, The step of obtaining the spatial coordinate combination of N atoms in the flexible ring by changing the dihedral angles between triangles in the multiple triangular layers based on the initial spatial coordinates of the vertices of the planar N-sided polygon includes: keeping the vertex coordinates of any one of the multiple triangular layers as the corresponding initial spatial coordinates; changing the dihedral angles between any one triangular layer and its adjacent triangular layers according to a preset dihedral angle value list, so as to obtain the coordinates of each vertex in the adjacent triangular layers except for the vertex with the initial spatial coordinates, thereby obtaining the spatial coordinate combination of N atoms in the flexible ring.

5. The method according to claim 2, characterized in that, The step of obtaining the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule based on the spatial coordinate combinations of the N atoms in the flexible ring includes: obtaining the difference between the intra-ring bond angle corresponding to any spatial coordinate combination and the corresponding intra-ring bond angle in the target molecule; if there is an intra-ring bond angle with a difference greater than a preset value, deleting the spatial coordinate combination to obtain the remaining spatial coordinate combinations of the N atoms in the flexible ring; obtaining the spatial coordinates of non-cyclic atoms adjacent to the N atoms in the flexible ring in the target molecule based on the remaining spatial coordinate combinations of the N atoms in the flexible ring; and constructing the initial ring conformation set corresponding to the target molecule using the spatial coordinate combinations of the N atoms in the flexible ring and the spatial coordinates of the non-cyclic atoms includes: constructing the initial ring conformation set corresponding to the target molecule using the remaining spatial coordinate combinations of the N atoms in the flexible ring and the spatial coordinates of the non-cyclic atoms.

6. The method according to any one of claims 1-5, characterized in that, The optimization of the initial ring conformation set to obtain the target ring conformation set corresponding to the target molecule includes: optimizing the initial ring conformation set using a molecular force field and / or a semi-empirical method to obtain an optimized ring conformation set; and performing molecular similarity calculations on the conformations in the optimized ring conformation set to filter the optimized ring conformation set for similarity, thereby obtaining the target ring conformation set.

7. An apparatus for generating a molecular ring conformation, characterized in that, The device includes: an information acquisition module for acquiring molecular information of a target molecule; a molecular processing module for extracting a corresponding flexible ring from the target molecule based on the molecular information, and processing the flexible ring according to a preset rule to obtain an initial ring conformation set corresponding to the target molecule, wherein the flexible ring comprises N atoms, and N is a positive integer greater than or equal to 4; and an optimization module for optimizing the initial ring conformation set to obtain a target ring conformation set corresponding to the target molecule. The molecular processing module processes the flexible ring according to a preset rule to obtain the initial ring conformation set corresponding to the target molecule, including: converting the flexible ring into a planar N-sided polygon with N atoms as vertices, and each vertex having initial spatial coordinates; and performing processing on the planar N-sided polygon using three adjacent vertices as a group. Perform i partitioning operations, each resulting in at least one triangular layer, to divide the planar N-sided polygon into multiple triangular layers. In each of the i partitioning operations, the subsequent partitioning operation divides the planar region outside the triangular layer obtained in the previous operation. The remaining triangular layer after the last partitioning operation in the i partitioning operations includes one triangle, where i is a positive integer greater than or equal to 1. Each of the multiple triangular layers includes at least one triangle. Based on the initial spatial coordinates of the vertices of the planar N-sided polygon, by changing the dihedral angles between the triangles in the multiple triangular layers, a combination of spatial coordinates for N atoms in the flexible ring is obtained. Using this combination of spatial coordinates for the N atoms in the flexible ring, an initial ring conformation set corresponding to the target molecule is constructed.

8. An electronic device, characterized in that, The method includes a memory and a processor coupled to each other, the processor being used to execute program instructions stored in the memory to implement the method for generating the molecular ring conformation according to any one of claims 1 to 6.

9. A non-volatile computer-readable storage medium storing program instructions thereon, characterized in that, When the program instructions are executed by the processor, they implement the method for generating the molecular ring conformation according to any one of claims 1 to 6.

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