Processing method and device for recognizing molecular chiral center

Abstract

The embodiment of the invention relates to a processing method and device for identifying a molecular chiral center. The method comprises the following steps: receiving a molecular structure file as a corresponding first molecular file; performing chiral central atom recognition according to a chiral central atom recognition rule and the first molecular file to obtain a corresponding first central atom set; performing corresponding chiral structure identification according to each first central atom identifier of the first central atom set to obtain a corresponding first structure; forming a corresponding first structure set by all the obtained first structures; and forming a corresponding first molecular chiral center recognition report by the first molecular file and the first structure set, and storing the first molecular chiral center recognition report. Based on the scheme, a friendly and convenient basic tool can be provided for scientific research / teaching workers in the field of molecular science, and effective assistance is provided for the scientific research / teaching workers to master knowledge in the field as soon as possible.

Description

Technical Field

[0001] The present invention relates to the technical field of data processing, and in particular to a processing method and device for identifying molecular chiral centers. Background Art

[0002] A chiral center atom refers to a carbon atom (or other atoms, such as silicon, nitrogen, phosphorus, etc., which may also form a chiral center in some cases) connected to four different atoms or groups. The structure composed of a chiral center atom and its corresponding four different atoms or groups is called a chiral structure. Molecules with chiral structures are called chiral molecules. The chiral structure makes the molecule have the characteristics of mirror images but cannot completely overlap. Chiral molecules often have specific biological activities in organisms. In the field of molecular science, identifying the chiral center information of molecules (central atom, R / S configuration) is an important step in understanding the biological activity, functional properties and drug action mechanism of molecules.

[0003] Some professional molecular simulation and computational chemistry software (such as GROMACS, AlphaFold, etc.) on the market can be used to identify the chiral center information of molecules, but we have found some problems in practical applications: 1) The use of these software requires strong professional knowledge and skills; 2) These software basically do not provide the basic tools or interfaces that can directly identify chiral center information based on a certain type of molecular structure file and output the identification results. The current status of the use of this tool is not very friendly to scientific research / teaching workers who are new to the field of molecular science, and it also creates certain obstacles for them to master the knowledge in this field as soon as possible. If a convenient tool or interface can be provided for scientific research / teaching workers who are new to this field that can directly identify chiral center information based on a certain type of molecular structure file without any configuration, it will inevitably help them reduce the difficulty of learning and improve learning efficiency, which is exactly the technical problem that the present invention needs to solve. Summary of the invention

[0004] The purpose of the present invention is to provide a processing method, device, electronic device and computer-readable storage medium for identifying molecular chiral centers in view of the defects of the prior art. The present invention receives a molecular structure file as a corresponding molecular file; and identifies the chiral center atoms according to the molecular file according to the chiral center atom identification rules to obtain the corresponding chiral center atom set; and identifies the corresponding chiral structure according to each chiral center atom, and the corresponding chiral structure set is composed of all the identified chiral structures; and the received molecular file and the identified chiral structure set form a corresponding molecular chiral center identification report and save it. The present invention provides a technical solution that can directly identify chiral center information based on molecular structure files. Based on the solution of the present invention, a friendly and convenient basic tool can be provided for scientific research / teaching workers who are new to the field of molecular science, thereby helping such scientific research / teaching workers reduce the difficulty of learning and improve learning efficiency, and provide effective assistance for such scientific research / teaching workers to master the knowledge in this field as soon as possible.

[0005] To achieve the above-mentioned purpose, the first aspect of the embodiment of the present invention provides a processing method for identifying the chiral center of a molecule, the method comprising:

[0006] A molecular structure file is received as a corresponding first molecular file; the first molecular file corresponds to a molecular object; the first molecular file at least includes a first atom set, a first chemical bond set and a first group set; the first atom set includes a plurality of first atoms; each of the first atoms corresponds to an atom object; the first chemical bond set includes a plurality of first chemical bonds; each of the first chemical bonds corresponds to a chemical bond object; the first group set includes a plurality of first groups; each of the first groups corresponds to a group object;

[0007] According to the preset chiral center atom identification rule, chiral center atom identification is performed according to the first molecule file to obtain a corresponding first center atom set; the first center atom set includes multiple first center atom identifiers; each of the first center atom identifiers is a first atom identifier of a chiral center atom object;

[0008] According to each of the first central atom identifiers of the first central atom set, a corresponding chiral structure is identified to obtain a corresponding first structure; and all the first structures obtained constitute a corresponding first structure set; the first structure set includes a plurality of the first structures; each of the first structures corresponds to a chiral structure object; the first structure includes the first central atom identifier, a first vertex element sequence and a first configuration type; the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one to one to four vertex atom objects or group objects of the current chiral structure object; the first configuration type includes R configuration and S configuration;

[0009] A corresponding first molecular chiral center identification report is formed by the first molecular file and the first structure set and saved.

[0010] Preferably, the attribute data of the first atom at least includes the first atom identifier, the first atomic coordinates, the first element type, the first atomic mass, the first atomic charge and the first group identifier; the first atom identifier is the unique identifier of the current atomic object; the first atomic coordinates are the three-dimensional coordinates of the current atomic object; the first element type is the chemical element type of the current atomic object, including all chemical elements on the periodic table of chemical elements; the first atomic mass is the atomic mass of the corresponding element of the current atomic object on the periodic table of chemical elements; the first atomic charge is the atomic charge of the current atomic object; when the first group identifier is not empty, it is the unique identifier of the group object where the current atomic object is located;

[0011] The attribute data of the first chemical bond at least includes a first chemical bond identifier, a first chemical bond type, and a second atom set; the first chemical bond identifier is a unique identifier of the current chemical bond object; the first chemical bond type is a bonding type of the current chemical bond object, including at least an ionic bond, a metallic bond, a covalent bond, and a coordination bond; the second atom set is composed of the first atom identifiers of two atom objects connected by the current chemical bond object;

[0012] The attribute data of the first group at least includes a first group identifier, a first group type, a first group molecular fingerprint and a third atomic set; the first group identifier is a unique identifier of the current group object; the first group type is a group type of the current group object, including at least alkyl, alkenyl, alkynyl, halide, nitro and sulfonic acid; the first group molecular fingerprint is a molecular fingerprint of the current group object; the third atomic set is composed of the first atomic identifiers of all atomic objects on the current group object;

[0013] The rule content of the chiral center atom identification rule at least includes: requiring that the chemical element type of the chiral center atom object should satisfy a preset first element type set; requiring that the number of bonds of the chiral center atom object is four; requiring that the four bonding types corresponding to the chiral center atom object should satisfy a preset first bonding type set; requiring that if the four bonding objects corresponding to the chiral center atom object are composed of four atomic objects, the four chemical element types corresponding to the four atomic objects are different; requiring that if the four bonding objects corresponding to the chiral center atom object are composed of four group objects, the pairwise similarity of the four group molecular fingerprints corresponding to the four group objects should be less than a preset first similarity threshold; requiring that if the four bonding objects corresponding to the chiral center atom object are composed of x atomic objects and y group objects, the x chemical element types corresponding to the x atomic objects are different, and the pairwise similarity of the y molecular fingerprints corresponding to the y group objects should be less than the first similarity threshold, x and y are two positive integers and x+y=4; wherein, the first element type set includes at least carbon, silicon, nitrogen and phosphorus; and the first bonding type set includes at least covalent bonds;

[0014] The attribute data of the first vertex element at least includes a first element type, a first element identifier and a first element position; the first element type includes an atomic object and a group object; when the first element type is an atomic object, the first element identifier is a first atomic identifier; when the first element type is a group object, the first element identifier is a first group identifier; the first element position includes a position below the plane, a position in the plane and a position above the plane; the first element positions of the first, second, third and fourth first vertex elements in the first vertex element sequence are respectively a position above the plane, a position in the plane, a position in the plane and a position below the plane.

[0015] Preferably, the step of performing chiral center atom identification according to the first molecule file according to a preset chiral center atom identification rule to obtain a corresponding first center atom set specifically includes:

[0016] Step 31, perform a round of traversal on all the first atoms of the first atom set of the first molecule file; and in this round of traversal, take the first atom currently traversed as the corresponding current atom; and take the first atom identifier and the first element type of the current atom as the corresponding current atom identifier and the current element type; and when the current element type satisfies the first element type set, take a first chemical bond in each of the second atom sets in the first chemical bond set of the first molecule file whose first atom identifier matches the current atom identifier as a corresponding second chemical bond, and identify whether the total number of the obtained second chemical bonds is four, and if so, further identify whether the first chemical bond types of the four obtained second chemical bonds all satisfy the first bonding type set, and if so, take the current atom as a corresponding first candidate atom; and at the end of this round of traversal, the corresponding first candidate atom set is composed of all the obtained first candidate atoms;

[0017] Step 32, perform a round of traversal on all the first atoms to be selected in the first atom set to be selected; and in this round of traversal, take the first atom to be selected currently traversed as the corresponding current atom to be selected; and among the eight first atom identifiers of the four second atom sets of the four second chemical bonds corresponding to the current atom to be selected, the other four first atom identifiers that do not match the first atom identifier of the current atom to be selected are all recorded as corresponding first bonding atom identifiers; and the four first atoms in the first atom set corresponding to the four first bonding atom identifiers are all recorded as corresponding first bonding atoms; and based on the obtained four first bonding atoms, identify whether the current atom to be selected is a chiral central atom object to obtain a corresponding first identification result; and when the first identification result is yes, take the first atom identifier of the current atom to be selected as a corresponding first central atom identifier; and at the end of this round of traversal, all the obtained first central atom identifiers constitute the corresponding first central atom set;

[0018] The first recognition result includes yes and no.

[0019] Further, the step of identifying whether the current candidate atom is a chiral center atom object based on the obtained four first bonding atoms to obtain a corresponding first identification result specifically includes:

[0020] Step 41, recording the obtained four first bonding atoms as corresponding bonding atoms A, B, C, and D;

[0021] Step 42, counting the total number of atoms in the bonding atoms A, B, C, and D whose first group identifier is empty to obtain a corresponding first statistical total number; and identifying the first statistical total number; if the first statistical total number is four, go to step 43; if the first statistical total number is zero, go to step 44; if the first statistical total number is greater than zero and less than four, go to step 45;

[0022] Step 43, identifying whether the four first element types corresponding to the bonding atoms A, B, C, and D are all different, if so, setting the corresponding first identification result to yes, otherwise, setting the corresponding first identification result to no; and going to step 46;

[0023] Step 44, the four first groups corresponding to the first group identifier and the first group identifier of the bonding atoms A, B, C, and D in the first group set of the first molecule file are all recorded as corresponding first candidate groups; and the four first group molecular fingerprints corresponding to the four first candidate groups are used to form a corresponding first fingerprint set; and the similarity of every two first group molecular fingerprints in the first fingerprint set is calculated to obtain corresponding six first similarities; and whether the obtained six first similarities are all less than the first similarity threshold is identified, and if so, the corresponding first identification result is set to yes, and if not, the corresponding first identification result is set to no; and the process goes to step 46;

[0024] Step 45, record the first bonding atoms whose first group identifiers are empty among the bonding atoms A, B, C, and D as corresponding first-class bonding atoms; and record the first bonding atoms whose first group identifiers are not empty among the bonding atoms A, B, C, and D as corresponding second-class bonding atoms, and record the first groups corresponding to the first group identifiers and the first group identifiers of the second-class bonding atoms in the first group set as corresponding second selected groups, and form a corresponding second fingerprint set from the first group molecular fingerprints of all the second selected groups; and form a corresponding first element type set from the first element types of all the first-class bonding atoms; and perform the second The similarity of every two fingerprints of the first group molecules in the fingerprint set is calculated to obtain one or more corresponding second similarities, and all the obtained second similarities form a corresponding second similarity set; and the first element type set and the second similarity set are identified; if all the first element types in the first element type set are different and all the second similarities in the second similarity set are less than the first similarity threshold, the corresponding first identification result is set to yes; if at least two of the first element types in the first element type set are the same, or at least one of the second similarities in the second similarity set is greater than or equal to the first similarity threshold, the corresponding first identification result is set to no;

[0025] Step 46: output the first recognition result obtained as the corresponding chiral center atomic object recognition result of this time.

[0026] Preferably, performing corresponding chiral structure identification according to each of the first central atom identifiers of the first central atom set to obtain the corresponding first structure specifically includes:

[0027] Step 51, taking the first atom corresponding to each of the first central atom identifiers of the first central atom set as the corresponding current chiral central atom;

[0028] Step 52, initializing a corresponding first vertex element for each first bonding atom corresponding to the current chiral center atom; and initializing the first element type, the first element identifier and the first element position of the four initialized first vertex elements to empty;

[0029] Step 53, perform a round of traversal on the four first bonding atoms corresponding to the current chiral center atom; and in this round of traversal, use the first bonding atom currently traversed as the corresponding current vertex atom; and use the first atom identifier and the first group identifier corresponding to the current vertex atom as the corresponding current atom identifier and current group identifier; and identify whether the current group identifier is empty; if the current group identifier is empty, set the first element type corresponding to the current vertex atom to an atomic object, and set the first element identifier corresponding to the current vertex atom to the corresponding current atom identifier, and use the current vertex atom as the root node of the tree structure to obtain a tree structure with only a root node. The tree structure of the point is used as the corresponding first element structure; if the current group identifier is not empty, the first element type corresponding to the current vertex atom is set to a group object, and the first element identifier corresponding to the current vertex atom is set to the corresponding current group identifier, and the third atom set of the first group corresponding to the current group identifier is used as the corresponding current group atom set, and the corresponding tree structure is constructed based on the current vertex atom, the current group atom set and the first chemical bond set to obtain the corresponding first element structure; and at the end of this round of traversal, the four first element structures obtained are sorted in order according to the sequence rule to obtain the corresponding first element structure sequence;

[0030] Among them, the first element structure sequence is composed of four first element structures sorted in order, among which the first element structure with the highest priority is the highest and the last element structure with the lowest priority is the lowest; the first element structure is a tree structure, composed of one or more first tree nodes; each first tree node corresponds to an atomic object; every two interconnected first tree nodes correspond to a pair of interconnected atomic objects; every node connecting line segment between two interconnected first tree nodes corresponds to a chemical bond object; the first element structure has one and only one root node, and the root node corresponds to one of the first bonding atoms; the first tree node includes a first node identifier, a first node level, a first Node element type and first parent node identifier; the first node identifier is the first atomic identifier corresponding to the current tree node; the first node level is the total number of node connection segments between the current tree node and the root node. When the first node level is 0, it means that the current tree node is the root node; when the first node level is 1, it means that the current tree node is a first-level node; when it is 2, it means that the current tree node is a second-level node, and so on; the first node element type is the first element type corresponding to the current tree node; the first parent node identifier is the first node identifier of the upper-level tree node connected to the current tree node. When the first node level is 0, the corresponding first parent node identifier is empty;

[0031] Step 54, setting the first element position corresponding to the first bonding atom corresponding to the first element structure that is ranked first in the first element structure sequence to an upper position on the plane, setting the first element position corresponding to the first bonding atom corresponding to the first element structure that is ranked last in the first element structure sequence to a lower position on the plane, and setting the first element positions corresponding to the first bonding atoms corresponding to the two first element structures ranked in the middle in the first element structure sequence to both be in-plane positions;

[0032] Step 55, according to the sorting order in the first element structure sequence corresponding to the current chiral center atom, the four first vertex elements that have been set are sorted to form a corresponding first vertex element sequence;

[0033] Step 56, three of the four first bonding atoms corresponding to the current chiral center atom and corresponding to the first vertex elements ranked first, second and third in the first vertex element sequence are recorded as corresponding first point atoms, second point atoms and third point atoms in sequence; and the current chiral center atom is recorded as a corresponding first center atom; and based on the three first atomic coordinates corresponding to the first center atom, the second point atom and the third point atom, a spatial plane is constructed and recorded as the corresponding first plane; and the projection point coordinates of the first atomic coordinates of the first point atom on the first plane are marked as corresponding first point coordinates; and the first atomic coordinates of the second and third point atoms are marked as corresponding second point coordinates and third point coordinates; and the plane order of the three plane points corresponding to the first, second and third point coordinates on the first plane is confirmed to be clockwise or counterclockwise to obtain a corresponding first confirmation order; and the first confirmation order is identified, if the first confirmation direction is clockwise, the corresponding first configuration type is set to R configuration, and if the first confirmation direction is counterclockwise, the corresponding first configuration type is set to S configuration;

[0034] Wherein, the first confirmation order includes clockwise and counterclockwise;

[0035] Step 57: The first central atom identifier corresponding to the current chiral central atom, the first vertex element sequence and the first configuration type form the corresponding first structure.

[0036] Furthermore, the step of taking the current vertex atom as the root node of the tree structure to obtain a tree structure having only the root node as the corresponding first element structure specifically includes:

[0037] A corresponding first tree node is set for the current vertex atom as the corresponding current tree node; and the first node identifier and the first node element type of the current tree node are set to the first atom identifier and the element type corresponding to the current vertex atom; and the first node level of the current tree node is set to 0; and the first parent node identifier of the current tree node is set to empty; and a corresponding first element structure is formed by the current tree node that has been set.

[0038] Furthermore, the corresponding tree structure is constructed based on the current vertex atom, the current group atom set and the first chemical bond set to obtain the corresponding first element structure, specifically including:

[0039] Step 71, extract all the first chemical bonds of the second atom set in the first chemical bond set that satisfy the current group atom set to form the corresponding current group chemical bond set; initialize the current level counter to 0; initialize the current parent node identifier to empty; and use the current vertex atom as the corresponding current node atom; and use the first atom identifier and the first element type of the current node atom as the corresponding current atom identifier and current element type; and mark all the first atom identifiers in the current group atom set as unused atoms; and mark all the first chemical bonds in the current group chemical bond set as unused chemical bonds;

[0040] wherein the total number of the first atom identifiers of the current group atom set is greater than the total number of the first chemical bonds of the current group chemical bond set, and the difference between the total number of the first atom identifiers of the current group atom set and the total number of the first chemical bonds of the current group chemical bond set is 1;

[0041] Step 72, setting a corresponding first tree node as the corresponding current tree node for the current node atom; and setting the first node identifier, the first node level, the first node element type and the first parent node identifier of the current tree node to the corresponding current atom identifier, the current level counter, the current element type and the current parent node identifier; and changing the mark of the first atom identifier corresponding to the current node atom in the current group atom set from an unused atom to a used atom;

[0042] Step 73, counting the total number of the first atom identifiers marked as unused atoms in the current group atom set to obtain a corresponding first total number; and identifying whether the first total number is zero; if so, go to step 77; if not, go to step 74;

[0043] Step 74, extract the first chemical bonds marked as unused chemical bonds in the current group chemical bond set to form a corresponding current unused bond set; and extract all the first chemical bonds in the current unused bond set that have one first atom identifier matching the current atom identifier to form a corresponding current candidate bond set; and identify whether the current candidate bond set is empty; if the current candidate bond set is empty, go to step 75; if the current candidate bond set is not empty, go to step 76;

[0044] Step 75, decrement the current level counter by 1; and use the first tree node corresponding to the first parent node identifier of the current tree node as the new current tree node; and use the first node identifier and the first parent node identifier of the new current tree node as the new current atom identifier and the current parent node identifier; and return to step 74;

[0045] Step 76, reset the current parent node identifier based on the current atom identifier; add 1 to the current level counter; select any one of the first chemical bonds in the current candidate bond set as the corresponding current chemical bond; and use the first atom identifier that does not match the current atom identifier in the second atom set of the current chemical bond as the new current atom identifier; and use the first atom corresponding to the new current atom identifier in the current group atom set as the new current node atom; and use the first element type of the new current node atom as the new current element type; and change the mark of the first chemical bond corresponding to the current chemical bond in the current group chemical bond set from an unused chemical bond to a used chemical bond; and return to step 72;

[0046] Step 77: All the first tree nodes obtained form the corresponding first element structure.

[0047] A second aspect of the embodiments of the present invention provides a device for implementing the processing method for identifying molecular chiral centers described in the first aspect, the device comprising: a molecular file receiving module, a chiral center atom identification module, a chiral structure identification module and an identification report processing module;

[0048] The molecular file receiving module is used to receive a molecular structure file as a corresponding first molecular file; the first molecular file corresponds to a molecular object; the first molecular file at least includes a first atom set, a first chemical bond set and a first group set; the first atom set includes a plurality of first atoms; each of the first atoms corresponds to an atom object; the first chemical bond set includes a plurality of first chemical bonds; each of the first chemical bonds corresponds to a chemical bond object; the first group set includes a plurality of first groups; each of the first groups corresponds to a group object;

[0049] The chiral center atom identification module is used to perform chiral center atom identification according to the first molecule file according to a preset chiral center atom identification rule to obtain a corresponding first center atom set; the first center atom set includes a plurality of first center atom identifiers; each of the first center atom identifiers is a first atom identifier of a chiral center atom object;

[0050] The chiral structure recognition module is used to perform corresponding chiral structure recognition according to each of the first central atom identifiers of the first central atom set to obtain a corresponding first structure; and all the first structures obtained constitute a corresponding first structure set; the first structure set includes a plurality of the first structures; each of the first structures corresponds to a chiral structure object; the first structure includes the first central atom identifier, a first vertex element sequence and a first configuration type; the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one-to-one to four vertex atom objects or group objects of the current chiral structure object; the first configuration type includes R configuration and S configuration;

[0051] The identification report processing module is used to compose and save the corresponding first molecular chiral center identification report from the first molecular file and the first structure set.

[0052] A third aspect of an embodiment of the present invention provides an electronic device, including: a memory, a processor, and a transceiver;

[0053] The processor is used to be coupled to the memory, read and execute instructions in the memory, so as to implement the method steps described in the first aspect above;

[0054] The transceiver is coupled to the processor, and the processor controls the transceiver to send and receive messages.

[0055] A fourth aspect of an embodiment of the present invention provides a computer-readable storage medium, wherein the computer-readable storage medium stores computer instructions. When the computer instructions are executed by a computer, the computer executes the instructions of the method described in the first aspect above.

[0056] The embodiment of the present invention provides a processing method, device, electronic device and computer-readable storage medium for identifying molecular chiral centers. As can be seen from the above content, the embodiment of the present invention receives a molecular structure file as a corresponding molecular file; and performs chiral center atom identification according to the molecular file according to the chiral center atom identification rule to obtain a corresponding chiral center atom set; and performs corresponding chiral structure identification according to each chiral center atom, and all identified chiral structures form a corresponding chiral structure set; and the received molecular file and the identified chiral structure set form a corresponding molecular chiral center identification report and save it. The embodiment of the present invention provides a technical solution that can directly identify chiral center information based on molecular structure files. The technical solution based on the embodiment of the present invention can provide a friendly and convenient basic tool for scientific research / teaching workers who are new to the field of molecular science, thereby helping such scientific research / teaching workers reduce the difficulty of learning and improve learning efficiency, and provide effective assistance for such scientific research / teaching workers to master the knowledge in this field as soon as possible. BRIEF DESCRIPTION OF THE DRAWINGS

[0057] Figure 1 A schematic diagram of a processing method for identifying molecular chiral centers provided in Example 1 of the present invention;

[0058] Figure 2 A module structure diagram of a processing device for identifying molecular chiral centers provided in the second embodiment of the present invention;

[0059] Figure 3 A schematic diagram of the structure of an electronic device provided in Embodiment 3 of the present invention. DETAILED DESCRIPTION

[0060] In order to make the purpose, technical solution and advantages of the present invention clearer, the present invention will be further described in detail below in conjunction with the accompanying drawings. Obviously, the described embodiments are only part of the embodiments of the present invention, rather than all the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0061] Embodiment 1 of the present invention provides a method for identifying a molecular chiral center. Figure 1 As shown in the schematic diagram of a processing method for identifying molecular chiral centers provided in Example 1 of the present invention, the method mainly includes the following steps:

[0062] Step 1: receiving a molecular structure file as a corresponding first molecular file.

[0063] Here, the embodiment of the present invention provides a universal molecular structure file data format. No matter any user uses any molecular simulation or chemical calculation software to obtain a text structure file in any other format, it only needs to refer to the universal file data format of the embodiment of the present invention for conversion.

[0064] The first molecule file of the embodiment of the present invention corresponds to a molecule object; the first molecule file at least includes a first atom set, a first chemical bond set and a first group set; wherein:

[0065] 1) The first atom set includes a plurality of first atoms; each first atom corresponds to an atomic object;

[0066] The attribute data of the first atom at least includes the first atom identifier, the first atom coordinates, the first element type, the first atomic mass, the first atomic charge and the first group identifier; wherein the first atom identifier is the unique identifier of the current atom object; the first atomic coordinates are the three-dimensional coordinates of the current atom object; the first element type is the chemical element type of the current atom object, including all chemical elements on the periodic table of chemical elements; the first atomic mass is the atomic mass of the corresponding element of the current atom object on the periodic table of chemical elements; the first atomic charge is the atomic charge of the current atom object; when the first group identifier is not empty, it is the unique identifier of the group object where the current atom object is located;

[0067] 2) the first chemical bond set includes a plurality of first chemical bonds; each first chemical bond corresponds to a chemical bond object;

[0068] The attribute data of the first chemical bond at least includes a first chemical bond identifier, a first chemical bond type and a second atom set; wherein the first chemical bond identifier is a unique identifier of the current chemical bond object; the first chemical bond type is a bonding type of the current chemical bond object, including at least an ionic bond, a metallic bond, a covalent bond and a coordination bond; the second atom set is composed of the first atom identifiers of the two atom objects connected by the current chemical bond object;

[0069] 3) The first group set includes a plurality of first groups; each first group corresponds to a group object;

[0070] The attribute data of the first group includes at least a first group identifier, a first group type, a first group molecular fingerprint and a third atomic set; wherein, the first group identifier is a unique identifier of the current group object; the first group type is a group type of the current group object, including at least alkyl, alkenyl, alkynyl, halide, nitro and sulfonic acid; the first group molecular fingerprint is the molecular fingerprint of the current group object; the third atomic set is composed of the first atomic identifiers of all atomic objects on the current group object.

[0071] Step 2: Perform chiral center atom identification according to the first molecule file according to preset chiral center atom identification rules to obtain a corresponding first center atom set.

[0072] Here, the rule content of the chiral center atom identification rule of the embodiment of the present invention at least includes: 1) Requirement 1: The chemical element type of the chiral center atom object should satisfy the preset first element type set, where the first element type set includes at least carbon, silicon, nitrogen and phosphorus; 2) Requirement 2: The number of bonds of the chiral center atom object is four; 3) Requirement 3: The four bonding types corresponding to the chiral center atom object should satisfy the preset first bonding type set, where the first bonding type set includes at least covalent bonds; 4) Requirement 4: If the four bonding objects corresponding to the chiral center atom object are composed of four atomic objects, the four chemical bonds corresponding to these four atomic objects shall be The chemical element types are all different; 5) Requirement five: If the four bonding objects corresponding to the chiral center atomic object are composed of four group objects, the pairwise similarities of the four group molecular fingerprints corresponding to the four group objects should be less than a preset first similarity threshold, where the first similarity threshold is a pre-set threshold parameter; 6) Requirement six: If the four bonding objects corresponding to the chiral center atomic object are composed of x atomic objects and y group objects, the x chemical element types corresponding to the x atomic objects are all different, and the pairwise similarities of the y molecular fingerprints corresponding to the y group objects should be less than the first similarity threshold, where x and y are two positive integers and x+y=4.

[0073] The first central atom set in the embodiment of the present invention includes a plurality of first central atom identifiers; each first central atom identifier is a first atom identifier of a chiral central atom object.

[0074] The method steps of the current step 2 specifically include:

[0075] Step 21, perform a round of traversal on all the first atoms of the first atom set of the first molecule file; and in this round of traversal, take the currently traversed first atom as the corresponding current atom; and take the first atom identifier and the first element type of the current atom as the corresponding current atom identifier and the current element type; and when the current element type satisfies the first element type set, take a first chemical bond whose first atom identifier in each second atom set in the first chemical bond set of the first molecule file matches the current atom identifier as a corresponding second chemical bond, and identify whether the total number of the obtained second chemical bonds is four, and if so, further identify whether the first chemical bond types of the obtained four second chemical bonds all satisfy the first bonding type set, and if so, take the current atom as a corresponding first candidate atom; and at the end of this round of traversal, the corresponding first candidate atom set is composed of all the obtained first candidate atoms;

[0076] Here, the current step 21 is to perform a round of traversal on all first atoms in the first atom set based on the requirements 1, 2 and 3 in the chiral center atom identification rule, thereby screening out a batch of candidate atoms, namely the first candidate atom set, as the screening objects of the subsequent step 22;

[0077] Step 22, perform a round of traversal on all the first atoms to be selected in the first atom set to be selected; and in this round of traversal, take the currently traversed first atom to be selected as the corresponding current atom to be selected; and among the eight first atom identifiers of the four second atom sets of the four second chemical bonds corresponding to the current atom to be selected, the other four first atom identifiers that do not match the first atom identifier of the current atom to be selected are all recorded as corresponding first bonding atom identifiers; and the four first atoms corresponding to the four first bonding atom identifiers in the first atom set are all recorded as corresponding first bonding atoms; and based on the obtained four first bonding atoms, identify whether the current atom to be selected is a chiral central atom object to obtain a corresponding first identification result; and when the first identification result is yes, take the first atom identifier of the current atom to be selected as a corresponding first central atom identifier; and at the end of this round of traversal, the corresponding first central atom set is composed of all the obtained first central atom identifiers;

[0078] The first recognition result includes yes and no;

[0079] Here, the current step 22 is to traverse all the first candidate atoms in the first candidate atom set based on requirements four, five and six in the chiral center atom identification rules to select a group of atomic identifiers that meet the six requirements of the chiral center atom identification rules to form the first center atom set.

[0080] In the above step 22, based on the obtained four first bonding atoms, whether the current candidate atom is a chiral center atom object is identified to obtain a corresponding first identification result, which specifically includes:

[0081] Step S1, recording the obtained four first bonding atoms as corresponding bonding atoms A, B, C, and D;

[0082] Step S2, counting the total number of atoms whose first group identifier is empty among the bonding atoms A, B, C, and D to obtain a corresponding first statistical total number; and identifying the first statistical total number; if the first statistical total number is four, go to step S3; if the first statistical total number is zero, go to step S4; if the first statistical total number is greater than zero and less than four, go to step S5;

[0083] Here, when the first statistical total = 4, it means that the four vertex elements of the chiral structure corresponding to the four bonding atoms A, B, C, and D are actually four atomic objects; when the first statistical total = 0, it means that the four vertex elements of the chiral structure corresponding to the four bonding atoms A, B, C, and D are actually four group objects; when 0<the first statistical total<4, it means that the four vertex elements of the chiral structure corresponding to the four bonding atoms A, B, C, and D contain both atomic objects and group objects;

[0084] Step S3, identifying whether the four first element types corresponding to the bonding atoms A, B, C, and D are all different, if so, setting the corresponding first identification result to yes, otherwise, setting the corresponding first identification result to no; and turning to step S6;

[0085] Here, step S3 is to identify whether the candidate atom corresponding to the current bonding atoms A, B, C, and D is a chiral center atom object based on requirement 4 in the chiral center atom identification rule;

[0086] Step S4, record the four first groups corresponding to the first group identifiers and the first group identifiers of the bonding atoms A, B, C, and D in the first group set of the first molecule file as corresponding first candidate groups; and form a corresponding first fingerprint set from the four first group molecular fingerprints corresponding to the obtained four first candidate groups; and calculate the similarity of every two first group molecular fingerprints in the first fingerprint set to obtain six corresponding first similarities; and identify whether the obtained six first similarities are all less than the first similarity threshold, if so, set the corresponding first identification result to yes, otherwise set the corresponding first identification result to no; and go to step S6;

[0087] Here, step S4 is to identify whether the candidate atom corresponding to the current bonding atoms A, B, C, and D is a chiral center atom object based on requirement 5 in the chiral center atom identification rule;

[0088] Step S5, record the first bonding atom whose first group identifier is empty among the bonding atoms A, B, C, and D as the corresponding first type of bonding atom; and record the first bonding atom whose first group identifier is not empty among the bonding atoms A, B, C, and D as the corresponding second type of bonding atom, and record the first group corresponding to the first group identifier of each second type of bonding atom in the first group set as the corresponding second selected group, and form a corresponding second fingerprint set from the first group molecular fingerprints of all the second selected groups; and form a corresponding first element type set from the first element types of all the first type of bonding atoms; and for the second The similarity of every two first group molecular fingerprints in the fingerprint set is calculated to obtain one or more corresponding second similarities, and a corresponding second similarity set is formed by all the obtained second similarities; and the first element type set and the second similarity set are identified; if all first element types in the first element type set are different and all second similarities in the second similarity set are less than the first similarity threshold, the corresponding first identification result is set to yes; if at least two first element types in the first element type set are the same, or at least one second similarity in the second similarity set is greater than or equal to the first similarity threshold, the corresponding first identification result is set to no;

[0089] Here, step S5 is to identify whether the candidate atom corresponding to the current bonding atoms A, B, C, and D is a chiral center atom object based on requirement 6 in the chiral center atom identification rule;

[0090] Step S6, outputting the obtained first recognition result as the corresponding chiral center atomic object recognition result of this time.

[0091] Step 3, performing corresponding chiral structure recognition according to each first central atom identifier of the first central atom set to obtain a corresponding first structure; and forming a corresponding first structure set from all the obtained first structures.

[0092] Here, the first structure set of the embodiment of the present invention includes multiple first structures; each first structure corresponds to a chiral structure object; the first structure includes a first central atom identifier, a first vertex element sequence and a first configuration type; wherein the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one-to-one to the four vertex atom objects or group objects of the current chiral structure object; the attribute data of the first vertex element at least includes a first element type, a first element identifier and a first element position; the first element type includes an atom object and a group object; when the first element type is an atom object, the first element identifier is a first atom identifier; when the first element type is a group object, the first element identifier is a first group identifier; the first element position includes a position below the plane, a plane position and a position above the plane, where the position below / above the plane is also commonly referred to as the paper face down / up position; the first element positions of the first, second, third and fourth first vertex elements in the first vertex element sequence are respectively a position above the plane, a plane position, a plane position and a position below the plane; the first configuration type includes an R configuration and an S configuration.

[0093] The method steps of the current step 3 specifically include:

[0094] Step 31, performing corresponding chiral structure recognition according to each first central atom identifier of the first central atom set to obtain a corresponding first structure;

[0095] Specifically, it includes: step 311, taking the first atom corresponding to each first central atom identifier of the first central atom set as the corresponding current chiral central atom;

[0096] Step 312, initializing a corresponding first vertex element for each first bonding atom corresponding to the current chiral center atom; and initializing the first element type, first element identifier and first element position of the four initialized first vertex elements to empty;

[0097] Step 313, a round of traversal is performed on the four first bonding atoms corresponding to the current chiral center atom; and in this round of traversal, the first bonding atom currently traversed is used as the corresponding current vertex atom; and the first atom identifier and the first group identifier corresponding to the current vertex atom are used as the corresponding current atom identifier and current group identifier; and whether the current group identifier is empty is identified; if the current group identifier is empty, the first element type corresponding to the current vertex atom is set to an atom object, and the first element identifier corresponding to the current vertex atom is set to the corresponding current atom identifier, and the current vertex atom is used as the root node of the tree structure to obtain a tree structure with only a root node as the corresponding first element structure; if the current group identifier is not empty, the first element type corresponding to the current vertex atom is set to a group object, and the first element identifier corresponding to the current vertex atom is set to the corresponding current group identifier, and the third atom set of the first group corresponding to the current group identifier is used as the corresponding current group atom set, and a corresponding tree structure is constructed based on the current vertex atom, the current group atom set and the first chemical bond set to obtain the corresponding first element structure; and at the end of this round of traversal, according to the sequence rule (sequence rule) sorts the obtained four first element structures in order to obtain a corresponding first element structure sequence;

[0098] Here, the first element structure sequence of the embodiment of the present invention is composed of four first element structures sorted in sequence, among which the first element structure has the highest priority and the last element structure has the lowest priority; the first element structure is a tree structure, composed of one or more first tree nodes; each first tree node corresponds to an atomic object; every two interconnected first tree nodes correspond to a pair of interconnected atomic objects; the node connecting line segment between every two interconnected first tree nodes corresponds to a chemical bond object; the first element structure has one and only one root node, and the root node corresponds to a first bonding atom; the first tree node includes a first node identifier, a first node Level, first node element type and first parent node identifier; the first node identifier is the first atomic identifier corresponding to the current tree node; the first node level is the total number of node connection segments between the current tree node and the root node. When the first node level is 0, it means that the current tree node is the root node. When the first node level is 1, it means that the current tree node is a first-level node. When it is 2, it means that the current tree node is a second-level node, and so on; the first node element type is the first element type corresponding to the current tree node; the first parent node identifier is the first node identifier of the upper-level tree node connected to the current tree node. When the first node level is 0, the corresponding first parent node identifier is empty;

[0099] It should be noted that in the current step 313: taking the current vertex atom as the root node of the tree structure, a tree structure with only the root node is obtained as the corresponding first element structure, specifically including: setting a corresponding first tree node for the current vertex atom as the corresponding current tree node; setting the first node identifier and the first node element type of the current tree node to the first atom identifier and element type corresponding to the current vertex atom; setting the first node level of the current tree node to 0; setting the first parent node identifier of the current tree node to null; and forming a corresponding first element structure from the current tree nodes that have been set;

[0100] It should also be noted that in the current step 313: a corresponding tree structure is constructed based on the current vertex atom, the current group atom set and the first chemical bond set to obtain a corresponding first element structure, specifically including:

[0101] Step V1, extract the first chemical bonds of all second atom sets in the first chemical bond set that satisfy the current group atom set to form the corresponding current group chemical bond set; initialize the current level counter to 0; initialize the current parent node identifier to empty; use the current vertex atom as the corresponding current node atom; use the first atom identifier and the first element type of the current node atom as the corresponding current atom identifier and the current element type; mark all first atom identifiers in the current group atom set as unused atoms; and mark all first chemical bonds in the current group chemical bond set as unused chemical bonds;

[0102] Wherein, the total number of first atom identifiers of the current group atom set is greater than the total number of first chemical bonds of the current group chemical bond set, and the difference between the total number of first atom identifiers of the current group atom set and the total number of first chemical bonds of the current group chemical bond set should be 1;

[0103] Step V2, setting a corresponding first tree node for the current node atom as the corresponding current tree node; and setting the first node identifier, first node level, first node element type and first parent node identifier of the current tree node to the corresponding current atom identifier, current level counter, current element type and current parent node identifier; and changing the mark of the first atom identifier corresponding to the current node atom in the current group atom set from an unused atom to a used atom;

[0104] Step V3, counting the total number of first atom identifiers marked as unused atoms in the current group atom set to obtain a corresponding first total number; and identifying whether the first total number is zero; if so, go to step V7; if not, go to step V4;

[0105] Step V4, extract the first chemical bond marked as an unused chemical bond in the current group chemical bond set to form a corresponding current unused bond set; and extract the first chemical bond in all second atom sets in the current unused bond set that has a first atom identifier matching the current atom identifier to form a corresponding current candidate bond set; and identify whether the current candidate bond set is empty; if the current candidate bond set is empty, go to step V5; if the current candidate bond set is not empty, go to step V6;

[0106] Step V5, decrement the current level counter by 1; and use the first tree node corresponding to the first parent node identifier of the current tree node as the new current tree node; and use the first node identifier and the first parent node identifier of the new current tree node as the new current atom identifier and the current parent node identifier; and return to step V4;

[0107] Step V6, reset the current parent node identifier based on the current atom identifier; add 1 to the current level counter; select a first chemical bond from the current candidate bond set as the corresponding current chemical bond; and use the first atom identifier in the second atom set of the current chemical bond that does not match the current atom identifier as the new current atom identifier; and use the first atom corresponding to the new current atom identifier in the current group atom set as the new current node atom; and use the first element type of the new current node atom as the new current element type; and change the mark of the first chemical bond corresponding to the current chemical bond in the current group chemical bond set from an unused chemical bond to a used chemical bond; and return to step V2;

[0108] Step V7, forming a corresponding first element structure from all the first tree nodes obtained;

[0109] The above steps V1-V7 actually form a graph object with the current group atom set as the node set and the current group chemical bond set as the edge set, and then use one of the nodes, i.e. the corresponding node of the current vertex atom, as the root to convert from the graph object to the tree structure; the conversion algorithm adopts a path search algorithm, i.e. first starting from the root node, searching the first terminal node (the node without the next chemical bond) in a point-by-point progressive search manner, then backing off one level from the first terminal node, and identifying whether there is another lower-level node branch (other chemical bonds) at the current backed-off node, if there is another lower-level node branch, searching down along this new lower-level node branch to the next terminal node, if there is no other lower-level node branch, backing off one level again, and so on recursively until all terminal nodes have been searched;

[0110] It should also be noted that the sorting rules of the sequence rule are public technical rules. After the first element structures of the four tree structures are known, they can be compared layer by layer in the sequence rule to obtain the priority order of the four first element structures.

[0111] Step 314, setting the first element position corresponding to the first bonding atom corresponding to the first element structure ranked first in the first element structure sequence to the position above the plane, setting the first element position corresponding to the first bonding atom corresponding to the first element structure ranked last in the first element structure sequence to the position below the plane, and setting the first element positions corresponding to the first bonding atoms corresponding to the two first element structures ranked in the middle in the first element structure sequence to the position in the plane;

[0112] Step 315, sorting the four first vertex elements that have been set accordingly according to the sorting order in the first element structure sequence corresponding to the current chiral center atom to form a corresponding first vertex element sequence;

[0113] Step 316, the three first bonding atoms corresponding to the first vertex elements ranked first, second and third in the first vertex element sequence among the four first bonding atoms corresponding to the current chiral center atom are recorded as the corresponding first point atom, the second point atom and the third point atom in sequence; and the current chiral center atom is recorded as a corresponding first center atom; and based on the three first atomic coordinates corresponding to the first center atom, the second point atom and the third point atom, a spatial plane is constructed and recorded as the corresponding first plane; and the projection point coordinates of the first atomic coordinates of the first point atom on the first plane are marked as the corresponding first point coordinates; and the first atomic coordinates of the second and third point atoms are marked as the corresponding second point coordinates and the third point coordinates; and the plane order of the three plane points corresponding to the first, second and third point coordinates on the first plane is confirmed to be clockwise or counterclockwise to obtain the corresponding first confirmation order; and the first confirmation order is identified, if the first confirmation direction is clockwise, the corresponding first configuration type is set to R configuration, and if the first confirmation direction is counterclockwise, the corresponding first configuration type is set to S configuration;

[0114] Among them, the first confirmation order includes clockwise and counterclockwise;

[0115] Here, it can be known from the known chiral structural characteristics that the four vertex elements of the structure will not all be on the same plane. The vertex element with the highest priority (or maximum) confirmed by the order rule is regarded as the near end of the observer, and the vertex element with the lowest priority (or minimum) is regarded as the far end of the observer. Then the so-called R configuration means that from the perspective of the observer, the spatial order of the three vertex elements with the top three priorities confirmed by the order rule is approximately clockwise, and the S configuration is the opposite, that is, the spatial order of the three vertex elements with the top three priorities is approximately counterclockwise; further, if a plane is determined by three points, we can construct a spatial plane from the chiral center atom and the two vertex atoms of the two vertex elements with the middle priority on the chiral structure, and the plane order of the three projection points of the three vertex atoms corresponding to the R / S configuration on this plane (the projection points of the two vertex atoms corresponding to the two vertex elements with the middle priority are themselves) should also satisfy the corresponding clockwise / counterclockwise order, so the embodiment of the present invention confirms the R / S configuration of the chiral structure by plane projection;

[0116] Step 317, forming a corresponding first structure by using the first central atom identifier, the first vertex element sequence and the first configuration type corresponding to the current chiral central atom;

[0117] Step 32: All the obtained first structures form a corresponding first structure set.

[0118] Step 4: compose a corresponding first molecule chiral center identification report from the first molecule file and the first structure set and save it.

[0119] Figure 2 The module structure diagram of a processing device for identifying molecular chiral centers provided in the second embodiment of the present invention is a terminal device or server that implements the aforementioned method embodiment, and can also be a device that enables the aforementioned terminal device or server to implement the aforementioned method embodiment. For example, the device can be a device or chip system of the aforementioned terminal device or server. Figure 2 As shown, the device includes: a molecule file receiving module 201, a chiral center atom identification module 202, a chiral structure identification module 203 and an identification report processing module 204.

[0120] The molecular file receiving module 201 is used to receive a molecular structure file as the corresponding first molecular file; the first molecular file corresponds to a molecular object; the first molecular file at least includes a first atom set, a first chemical bond set and a first group set; the first atom set includes multiple first atoms; each first atom corresponds to an atomic object; the first chemical bond set includes multiple first chemical bonds; each first chemical bond corresponds to a chemical bond object; the first group set includes multiple first groups; each first group corresponds to a group object.

[0121] The chiral center atom identification module 202 is used to perform chiral center atom identification according to the first molecule file according to the preset chiral center atom identification rules to obtain the corresponding first center atom set; the first center atom set includes multiple first center atom identifiers; each first center atom identifier is the first atom identifier of a chiral center atom object.

[0122] The chiral structure recognition module 203 is used to perform corresponding chiral structure recognition according to each first central atom identifier of the first central atom set to obtain the corresponding first structure; and all the obtained first structures form a corresponding first structure set; the first structure set includes multiple first structures; each first structure corresponds to a chiral structure object; the first structure includes a first central atom identifier, a first vertex element sequence and a first configuration type; the first vertex element sequence is composed of four first vertex elements arranged in sequence, and the four first vertex elements correspond one-to-one to the four vertex atom objects or group objects of the current chiral structure object; the first configuration type includes R configuration and S configuration.

[0123] The identification report processing module 204 is used to compose and save the corresponding first molecular chiral center identification report from the first molecular file and the first structure set.

[0124] An embodiment of the present invention provides a processing device for identifying molecular chiral centers, which can execute the method steps in the above method embodiment. Its implementation principle and technical effects are similar and will not be repeated here.

[0125] It should be noted that it should be understood that the division of the various modules of the above device is only a division of logical functions. In actual implementation, all or part of them can be integrated into one physical entity, or they can be physically separated. And these modules can all be implemented in the form of software called by processing elements; they can also be all implemented in the form of hardware; some modules can also be implemented in the form of software called by processing elements, and some modules can be implemented in the form of hardware. For example, the molecular file receiving module can be a separately established processing element, or it can be integrated in a certain chip of the above device for implementation. In addition, it can also be stored in the memory of the above device in the form of program code, and called and executed by a certain processing element of the above device. The implementation of other modules is similar. In addition, all or part of these modules can be integrated together, or they can be implemented independently. The processing element described here can be an integrated circuit with signal processing capabilities. In the implementation process, each step of the above method or each module above can be completed by an integrated logic circuit of hardware in a processor element or an instruction in the form of software.

[0126] For example, the above modules may be one or more integrated circuits configured to implement the above methods, such as one or more application specific integrated circuits (ASIC), or one or more digital signal processors (DSP), or one or more field programmable gate arrays (FPGA). For another example, when a module above is implemented in the form of a processing element scheduling program code, the processing element may be a general-purpose processor, such as a central processing unit (CPU) or other processor that can call program code. For another example, these modules may be integrated together and implemented in the form of a system-on-a-chip (SOC).

[0127] In the above embodiments, all or part of the embodiments may be implemented by software, hardware, firmware or any combination thereof. When implemented by software, all or part of the embodiments may be implemented in the form of a computer program product. The computer program product includes one or more computer instructions. When the computer program instructions are loaded and executed on a computer, all or part of the processes or functions described in the above method embodiments are generated. The above computer may be a general-purpose computer, a special-purpose computer, a computer network, or other programmable devices. The above-mentioned computer instructions can be stored in a computer-readable storage medium, or transmitted from one computer-readable storage medium to another computer-readable storage medium. For example, the above-mentioned computer instructions can be transmitted from one website, computer, server or data center to another website, computer, server or data center through wired (such as coaxial cable, optical fiber, digital subscriber line (DSL)) or wireless (such as infrared, wireless, Bluetooth, microwave, etc.) methods. The above-mentioned computer-readable storage medium can be any available medium that can be accessed by a computer or a data storage device such as a server or data center that includes one or more available media integrated. The above-mentioned available medium can be a magnetic medium (such as a floppy disk, a hard disk, a tape), an optical medium (such as a DVD), or a semiconductor medium (such as a solid state disk (SSD)), etc.

[0128] Figure 3 This is a schematic diagram of the structure of an electronic device provided in Embodiment 3 of the present invention. The electronic device may be a terminal device or a server for implementing the method of the aforementioned embodiment, or may be a terminal device or a server for implementing the method of the aforementioned embodiment connected to the aforementioned terminal device or server. Figure 3As shown, the electronic device may include: a processor 301 (such as a CPU), a memory 302, and a transceiver 303; the transceiver 303 is coupled to the processor 301, and the processor 301 controls the transceiver 303. Various instructions may be stored in the memory 302 to complete various processing functions and implement the processing steps described in the aforementioned embodiment method. Preferably, the electronic device involved in the embodiment of the present invention also includes: a power supply 304, a system bus 305 and a communication port 306. The system bus 305 is used to realize the communication connection between components. The above-mentioned communication port 306 is used for connecting and communicating between the electronic device and other peripherals.

[0129] exist Figure 3 The system bus 305 mentioned in the figure can be a Peripheral Component Interconnect (PCI) bus or an Extended Industry Standard Architecture (EISA) bus, etc. The system bus can be divided into an address bus, a data bus, a control bus, etc. For ease of representation, only one thick line is used in the figure, but it does not mean that there is only one bus or one type of bus. The communication interface is used to realize the communication between the database access device and other devices (such as clients, read-write libraries, and read-only libraries). The memory may include random access memory (RAM), and may also include non-volatile memory (Non-Volatile Memory), such as at least one disk storage.

[0130] The above-mentioned processor can be a general-purpose processor, including a central processing unit CPU, a network processor (Network Processor, NP), a graphics processing unit (Graphics Processing Unit, GPU), etc.; it can also be 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, discrete hardware components.

[0131] It should be noted that an embodiment of the present invention further provides a computer-readable storage medium, in which instructions are stored. When the computer-readable storage medium is run on a computer, the computer executes the method and processing process provided in the above embodiments.

[0132] The embodiment of the present invention provides a processing method, device, electronic device and computer-readable storage medium for identifying molecular chiral centers. As can be seen from the above content, the embodiment of the present invention receives a molecular structure file as a corresponding molecular file; and performs chiral center atom identification according to the molecular file according to the chiral center atom identification rule to obtain a corresponding chiral center atom set; and performs corresponding chiral structure identification according to each chiral center atom, and all identified chiral structures form a corresponding chiral structure set; and the received molecular file and the identified chiral structure set form a corresponding molecular chiral center identification report and save it. The embodiment of the present invention provides a technical solution that can directly identify chiral center information based on molecular structure files. The technical solution based on the embodiment of the present invention can provide a friendly and convenient basic tool for scientific research / teaching workers who are new to the field of molecular science, thereby helping such scientific research / teaching workers reduce the difficulty of learning and improve learning efficiency, and provide effective assistance for such scientific research / teaching workers to master the knowledge in this field as soon as possible.

[0133] The steps of the method or algorithm described in conjunction with the embodiments disclosed herein may be implemented using hardware, a software module executed by a processor, or a combination of the two. The software module may be placed in a random access memory (RAM), a memory, a read-only memory (ROM), an electrically programmable ROM, an electrically erasable programmable ROM, a register, a hard disk, a removable disk, a CD-ROM, or any other form of storage medium known in the art.

[0134] The specific implementation methods described above further illustrate the objectives, technical solutions and beneficial effects of the present invention in detail. It should be understood that the above description is only a specific implementation method of the present invention and is not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc. made within the spirit and principles of the present invention should be included in the scope of protection of the present invention.

Claims

1. A method for identifying molecular chiral centers, characterized in that: The method comprises: A molecular structure file is received as a corresponding first molecular file; the first molecular file corresponds to a molecular object; the first molecular file at least includes a first atom set, a first chemical bond set and a first group set; the first atom set includes a plurality of first atoms; each of the first atoms corresponds to an atom object; the first chemical bond set includes a plurality of first chemical bonds; each of the first chemical bonds corresponds to a chemical bond object; the first group set includes a plurality of first groups; each of the first groups corresponds to a group object; According to the preset chiral center atom identification rule, chiral center atom identification is performed according to the first molecule file to obtain a corresponding first center atom set; the first center atom set includes multiple first center atom identifiers; each of the first center atom identifiers is a first atom identifier of a chiral center atom object; According to each of the first central atom identifiers of the first central atom set, a corresponding chiral structure is identified to obtain a corresponding first structure; and all the first structures obtained constitute a corresponding first structure set; the first structure set includes a plurality of the first structures; each of the first structures corresponds to a chiral structure object; the first structure includes the first central atom identifier, a first vertex element sequence and a first configuration type; the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one to one to four vertex atom objects or group objects of the current chiral structure object; the first configuration type includes R configuration and S configuration; A corresponding first molecular chiral center identification report is formed by the first molecular file and the first structure set and saved.

2. The method for processing the chiral center of a recognition molecule according to claim 1, characterized in that: The attribute data of the first atom at least includes the first atom identifier, the first atom coordinates, the first element type, the first atomic mass, the first atomic charge and the first group identifier; the first atom identifier is the unique identifier of the current atom object; the first atomic coordinates are the three-dimensional coordinates of the current atom object; the first element type is the chemical element type of the current atom object, including all chemical elements on the periodic table of chemical elements; the first atomic mass is the atomic mass of the corresponding element of the current atom object on the periodic table of chemical elements; the first atomic charge is the atomic charge of the current atom object; when the first group identifier is not empty, it is the unique identifier of the group object where the current atom object is located; The attribute data of the first chemical bond at least includes a first chemical bond identifier, a first chemical bond type, and a second atom set; the first chemical bond identifier is a unique identifier of the current chemical bond object; the first chemical bond type is a bonding type of the current chemical bond object, including at least an ionic bond, a metallic bond, a covalent bond, and a coordination bond; the second atom set is composed of the first atom identifiers of two atom objects connected by the current chemical bond object; The attribute data of the first group at least includes a first group identifier, a first group type, a first group molecular fingerprint and a third atomic set; the first group identifier is a unique identifier of the current group object; the first group type is a group type of the current group object, including at least alkyl, alkenyl, alkynyl, halide, nitro and sulfonic acid; the first group molecular fingerprint is a molecular fingerprint of the current group object; the third atomic set is composed of the first atomic identifiers of all atomic objects on the current group object; The rule content of the chiral center atom identification rule at least includes: requiring that the chemical element type of the chiral center atom object should satisfy a preset first element type set; requiring that the number of bonds of the chiral center atom object is four; requiring that the four bonding types corresponding to the chiral center atom object should satisfy a preset first bonding type set; requiring that if the four bonding objects corresponding to the chiral center atom object are composed of four atomic objects, the four chemical element types corresponding to the four atomic objects are different; requiring that if the four bonding objects corresponding to the chiral center atom object are composed of four group objects, the pairwise similarity of the four group molecular fingerprints corresponding to the four group objects should be less than a preset first similarity threshold; requiring that if the four bonding objects corresponding to the chiral center atom object are composed of x atomic objects and y group objects, the x chemical element types corresponding to the x atomic objects are different, and the pairwise similarity of the y molecular fingerprints corresponding to the y group objects should be less than the first similarity threshold, x and y are two positive integers and x+y=4; wherein, the first element type set includes at least carbon, silicon, nitrogen and phosphorus; and the first bonding type set includes at least covalent bonds; The attribute data of the first vertex element at least includes a first element type, a first element identifier and a first element position; the first element type includes an atomic object and a group object; when the first element type is an atomic object, the first element identifier is a first atomic identifier; when the first element type is a group object, the first element identifier is a first group identifier; the first element position includes a position below the plane, a position in the plane and a position above the plane; the first element positions of the first, second, third and fourth first vertex elements in the first vertex element sequence are respectively a position above the plane, a position in the plane, a position in the plane and a position below the plane.

3. The method for processing the chiral center of a recognition molecule according to claim 2, characterized in that: The step of performing chiral center atom identification according to the first molecule file according to a preset chiral center atom identification rule to obtain a corresponding first center atom set specifically includes: Step 31, perform a round of traversal on all the first atoms of the first atom set of the first molecule file; and in this round of traversal, take the first atom currently traversed as the corresponding current atom; and take the first atom identifier and the first element type of the current atom as the corresponding current atom identifier and the current element type; and when the current element type satisfies the first element type set, take a first chemical bond in each of the second atom sets in the first chemical bond set of the first molecule file whose first atom identifier matches the current atom identifier as a corresponding second chemical bond, and identify whether the total number of the obtained second chemical bonds is four, and if so, further identify whether the first chemical bond types of the four obtained second chemical bonds all satisfy the first bonding type set, and if so, take the current atom as a corresponding first candidate atom; and at the end of this round of traversal, the corresponding first candidate atom set is composed of all the obtained first candidate atoms; Step 32, perform a round of traversal on all the first atoms to be selected in the first atom set to be selected; and in this round of traversal, take the first atom to be selected currently traversed as the corresponding current atom to be selected; and among the eight first atom identifiers of the four second atom sets of the four second chemical bonds corresponding to the current atom to be selected, the other four first atom identifiers that do not match the first atom identifier of the current atom to be selected are all recorded as corresponding first bonding atom identifiers; and the four first atoms in the first atom set corresponding to the four first bonding atom identifiers are all recorded as corresponding first bonding atoms; and based on the obtained four first bonding atoms, identify whether the current atom to be selected is a chiral central atom object to obtain a corresponding first identification result; and when the first identification result is yes, take the first atom identifier of the current atom to be selected as a corresponding first central atom identifier; and at the end of this round of traversal, all the obtained first central atom identifiers constitute the corresponding first central atom set; The first recognition result includes yes and no.

4. The method for treating the chiral center of a recognition molecule according to claim 3, characterized in that: The step of identifying whether the current candidate atom is a chiral center atom object based on the obtained four first bonding atoms to obtain a corresponding first identification result specifically includes: Step 41, recording the obtained four first bonding atoms as corresponding bonding atoms A, B, C, and D; Step 42, counting the total number of atoms in the bonding atoms A, B, C, and D whose first group identifier is empty to obtain a corresponding first statistical total number; and identifying the first statistical total number; if the first statistical total number is four, go to step 43; if the first statistical total number is zero, go to step 44; if the first statistical total number is greater than zero and less than four, go to step 45; Step 43, identifying whether the four first element types corresponding to the bonding atoms A, B, C, and D are all different, if so, setting the corresponding first identification result to yes, otherwise, setting the corresponding first identification result to no; and going to step 46; Step 44, the four first groups corresponding to the first group identifier and the first group identifier of the bonding atoms A, B, C, and D in the first group set of the first molecule file are all recorded as corresponding first candidate groups; and the four first group molecular fingerprints corresponding to the four first candidate groups are used to form a corresponding first fingerprint set; and the similarity of every two first group molecular fingerprints in the first fingerprint set is calculated to obtain corresponding six first similarities; and whether the obtained six first similarities are all less than the first similarity threshold is identified, and if so, the corresponding first identification result is set to yes, and if not, the corresponding first identification result is set to no; and the process goes to step 46; Step 45, record the first bonding atoms whose first group identifiers are empty among the bonding atoms A, B, C, and D as corresponding first-class bonding atoms; and record the first bonding atoms whose first group identifiers are not empty among the bonding atoms A, B, C, and D as corresponding second-class bonding atoms, and record the first groups corresponding to the first group identifiers and the first group identifiers of the second-class bonding atoms in the first group set as corresponding second selected groups, and form a corresponding second fingerprint set from the first group molecular fingerprints of all the second selected groups; and form a corresponding first element type set from the first element types of all the first-class bonding atoms; and perform the second The similarity of every two fingerprints of the first group molecules in the fingerprint set is calculated to obtain one or more corresponding second similarities, and all the obtained second similarities form a corresponding second similarity set; and the first element type set and the second similarity set are identified; if all the first element types in the first element type set are different and all the second similarities in the second similarity set are less than the first similarity threshold, the corresponding first identification result is set to yes; if at least two of the first element types in the first element type set are the same, or at least one of the second similarities in the second similarity set is greater than or equal to the first similarity threshold, the corresponding first identification result is set to no; Step 46: output the first recognition result obtained as the corresponding chiral center atomic object recognition result of this time.

5. The method for treating the chiral center of a recognition molecule according to claim 3, characterized in that: The step of performing corresponding chiral structure identification according to each of the first central atom identifiers of the first central atom set to obtain the corresponding first structure specifically includes: Step 51, taking the first atom corresponding to each of the first central atom identifiers of the first central atom set as the corresponding current chiral central atom; Step 52, initializing a corresponding first vertex element for each first bonding atom corresponding to the current chiral center atom; and initializing the first element type, the first element identifier and the first element position of the four initialized first vertex elements to empty; Step 53, perform a round of traversal on the four first bonding atoms corresponding to the current chiral center atom; and in this round of traversal, use the first bonding atom currently traversed as the corresponding current vertex atom; and use the first atom identifier and the first group identifier corresponding to the current vertex atom as the corresponding current atom identifier and current group identifier; and identify whether the current group identifier is empty; if the current group identifier is empty, set the first element type corresponding to the current vertex atom to an atomic object, and set the first element identifier corresponding to the current vertex atom to the corresponding current atom identifier, and use the current vertex atom as the root node of the tree structure to obtain a tree structure with only a root node. The tree structure of the point is used as the corresponding first element structure; if the current group identifier is not empty, the first element type corresponding to the current vertex atom is set to a group object, and the first element identifier corresponding to the current vertex atom is set to the corresponding current group identifier, and the third atom set of the first group corresponding to the current group identifier is used as the corresponding current group atom set, and the corresponding tree structure is constructed based on the current vertex atom, the current group atom set and the first chemical bond set to obtain the corresponding first element structure; and at the end of this round of traversal, the four first element structures obtained are sorted in order according to the sequence rule to obtain the corresponding first element structure sequence; Among them, the first element structure sequence is composed of four first element structures sorted in order, among which the first element structure with the highest priority is the highest and the last element structure with the lowest priority is the lowest; the first element structure is a tree structure, composed of one or more first tree nodes; each first tree node corresponds to an atomic object; every two interconnected first tree nodes correspond to a pair of interconnected atomic objects; every node connecting line segment between two interconnected first tree nodes corresponds to a chemical bond object; the first element structure has one and only one root node, and the root node corresponds to one of the first bonding atoms; the first tree node includes a first node identifier, a first node level, a first Node element type and first parent node identifier; the first node identifier is the first atomic identifier corresponding to the current tree node; the first node level is the total number of node connection segments between the current tree node and the root node. When the first node level is 0, it means that the current tree node is the root node; when the first node level is 1, it means that the current tree node is a first-level node; when it is 2, it means that the current tree node is a second-level node, and so on; the first node element type is the first element type corresponding to the current tree node; the first parent node identifier is the first node identifier of the upper-level tree node connected to the current tree node. When the first node level is 0, the corresponding first parent node identifier is empty; Step 54, setting the first element position corresponding to the first bonding atom corresponding to the first element structure that is ranked first in the first element structure sequence to an upper position on the plane, setting the first element position corresponding to the first bonding atom corresponding to the first element structure that is ranked last in the first element structure sequence to a lower position on the plane, and setting the first element positions corresponding to the first bonding atoms corresponding to the two first element structures ranked in the middle in the first element structure sequence to both be in-plane positions; Step 55, sorting the four first vertex elements that have been set accordingly according to the sorting order in the first element structure sequence corresponding to the current chiral center atom to form a corresponding first vertex element sequence; Step 56, three of the four first bonding atoms corresponding to the current chiral center atom and corresponding to the first vertex elements ranked first, second and third in the first vertex element sequence are recorded as corresponding first point atoms, second point atoms and third point atoms in sequence; and the current chiral center atom is recorded as a corresponding first center atom; and based on the three first atomic coordinates corresponding to the first center atom, the second point atom and the third point atom, a spatial plane is constructed and recorded as the corresponding first plane; and the projection point coordinates of the first atomic coordinates of the first point atom on the first plane are marked as corresponding first point coordinates; and the first atomic coordinates of the second and third point atoms are marked as corresponding second point coordinates and third point coordinates; and the plane order of the three plane points corresponding to the first, second and third point coordinates on the first plane is confirmed to be clockwise or counterclockwise to obtain a corresponding first confirmation order; and the first confirmation order is identified, if the first confirmation direction is clockwise, the corresponding first configuration type is set to R configuration, and if the first confirmation direction is counterclockwise, the corresponding first configuration type is set to S configuration; Wherein, the first confirmation order includes clockwise and counterclockwise; Step 57: The first central atom identifier corresponding to the current chiral central atom, the first vertex element sequence and the first configuration type form the corresponding first structure.

6. The method for treating the chiral center of a recognition molecule according to claim 5, characterized in that: The step of taking the current vertex atom as the root node of the tree structure to obtain a tree structure having only the root node as the corresponding first element structure specifically includes: A corresponding first tree node is set for the current vertex atom as the corresponding current tree node; and the first node identifier and the first node element type of the current tree node are set to the first atom identifier and the element type corresponding to the current vertex atom; and the first node level of the current tree node is set to 0; and the first parent node identifier of the current tree node is set to empty; and a corresponding first element structure is formed by the current tree node that has been set.

7. The method for treating the chiral center of a recognition molecule according to claim 5, characterized in that: The step of constructing a corresponding tree structure based on the current vertex atom, the current group atom set and the first chemical bond set to obtain the corresponding first element structure specifically includes: Step 71, extract all the first chemical bonds of the second atom set in the first chemical bond set that satisfy the current group atom set to form the corresponding current group chemical bond set; initialize the current level counter to 0; initialize the current parent node identifier to empty; and use the current vertex atom as the corresponding current node atom; and use the first atom identifier and the first element type of the current node atom as the corresponding current atom identifier and current element type; and mark all the first atom identifiers in the current group atom set as unused atoms; and mark all the first chemical bonds in the current group chemical bond set as unused chemical bonds; wherein the total number of the first atom identifiers of the current group atom set is greater than the total number of the first chemical bonds of the current group chemical bond set, and the difference between the total number of the first atom identifiers of the current group atom set and the total number of the first chemical bonds of the current group chemical bond set is 1; Step 72, setting a corresponding first tree node as the corresponding current tree node for the current node atom; and setting the first node identifier, the first node level, the first node element type and the first parent node identifier of the current tree node to the corresponding current atom identifier, the current level counter, the current element type and the current parent node identifier; and changing the mark of the first atom identifier corresponding to the current node atom in the current group atom set from an unused atom to a used atom; Step 73, counting the total number of the first atom identifiers marked as unused atoms in the current group atom set to obtain a corresponding first total number; and identifying whether the first total number is zero; if so, go to step 77; if not, go to step 74; Step 74, extract the first chemical bonds marked as unused chemical bonds in the current group chemical bond set to form a corresponding current unused bond set; and extract all the first chemical bonds in the current unused bond set that have one first atom identifier matching the current atom identifier to form a corresponding current candidate bond set; and identify whether the current candidate bond set is empty; if the current candidate bond set is empty, go to step 75; if the current candidate bond set is not empty, go to step 76; Step 75, decrement the current level counter by 1; and use the first tree node corresponding to the first parent node identifier of the current tree node as the new current tree node; and use the first node identifier and the first parent node identifier of the new current tree node as the new current atom identifier and the current parent node identifier; and return to step 74; Step 76, reset the current parent node identifier based on the current atom identifier; add 1 to the current level counter; select any one of the first chemical bonds in the current candidate bond set as the corresponding current chemical bond; and use the first atom identifier that does not match the current atom identifier in the second atom set of the current chemical bond as the new current atom identifier; and use the first atom corresponding to the new current atom identifier in the current group atom set as the new current node atom; and use the first element type of the new current node atom as the new current element type; and change the mark of the first chemical bond corresponding to the current chemical bond in the current group chemical bond set from an unused chemical bond to a used chemical bond; and return to step 72; Step 77: All the first tree nodes obtained form the corresponding first element structure.

8. A device for executing the processing method for identifying molecular chiral centers according to any one of claims 1 to 7, characterized in that: The device comprises: a molecular file receiving module, a chiral center atom recognition module, a chiral structure recognition module and a recognition report processing module; The molecular file receiving module is used to receive a molecular structure file as a corresponding first molecular file; the first molecular file corresponds to a molecular object; the first molecular file at least includes a first atom set, a first chemical bond set and a first group set; the first atom set includes a plurality of first atoms; each of the first atoms corresponds to an atom object; the first chemical bond set includes a plurality of first chemical bonds; each of the first chemical bonds corresponds to a chemical bond object; the first group set includes a plurality of first groups; each of the first groups corresponds to a group object; The chiral center atom identification module is used to perform chiral center atom identification according to the first molecule file according to a preset chiral center atom identification rule to obtain a corresponding first center atom set; the first center atom set includes a plurality of first center atom identifiers; each of the first center atom identifiers is a first atom identifier of a chiral center atom object; The chiral structure recognition module is used to perform corresponding chiral structure recognition according to each of the first central atom identifiers of the first central atom set to obtain a corresponding first structure; and all the first structures obtained constitute a corresponding first structure set; the first structure set includes a plurality of the first structures; each of the first structures corresponds to a chiral structure object; the first structure includes the first central atom identifier, a first vertex element sequence and a first configuration type; the first vertex element sequence is formed by sequentially sorting four first vertex elements, and the four first vertex elements correspond one-to-one to four vertex atom objects or group objects of the current chiral structure object; the first configuration type includes R configuration and S configuration; The identification report processing module is used to compose and save the corresponding first molecular chiral center identification report from the first molecular file and the first structure set.

9. An electronic device, characterized in that: include: memory, processors, and transceivers; The processor is used to couple with the memory, read and execute instructions in the memory, so as to implement the method according to any one of claims 1 to 7; The transceiver is coupled to the processor, and the processor controls the transceiver to send and receive messages.

10. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores computer instructions, and when the computer instructions are executed by a computer, the computer is enabled to execute the method according to any one of claims 1 to 7.

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