Processing method and device for identifying donor and acceptor of molecular interaction

Abstract

The embodiment of the invention relates to a processing method and device for identifying a donor and a receptor of molecular interaction. The method comprises the following steps: receiving a molecular information file of any molecule as a corresponding first molecular file; identifying strong and weak donor objects and acceptor objects of hydrogen bond acting force according to the first molecular file to obtain a corresponding first hydrogen bond donor set, a first weak hydrogen bond donor set and a first hydrogen bond acceptor set; identifying donor objects and acceptor objects of the halogen bond acting force according to the first molecular file to obtain a corresponding first halogen bond donor set and a corresponding first halogen bond acceptor set; and forming a corresponding first classification identification report by the obtained first hydrogen bond donor set, the first weak hydrogen bond donor set, the first hydrogen bond acceptor set, the first halogen bond donor set and the first halogen bond acceptor set, and storing the report. Based on the method, scientific researchers can be helped to reduce the working difficulty and improve the scientific research efficiency.

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 a molecular interaction receptor. Background Art

[0002] In the field of molecular science, identifying hydrogen bond and halogen bond donors and acceptors on molecules is an important step in understanding molecular interactions and molecular functions. However, there are not many tools that can automatically identify hydrogen bond / halogen bond donors and acceptors in molecular structures, and most of them require manual configuration or even programming to complete an identification task. This has also brought many inconveniences to researchers who are new to this field. Summary of the invention

[0003] The purpose of the present invention is to provide a processing method, device, electronic device and computer-readable storage medium for identifying molecular interaction donors and receptors in view of the defects of the prior art. The present invention receives the molecular information file of any molecule as the corresponding first molecular file; and identifies the strong and weak donor objects and receptor objects of the hydrogen bond force according to the first molecular file to obtain the corresponding first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond receptor set; and identifies the donor object and receptor object of the halogen bond force according to the first molecular file to obtain the corresponding first halogen bond donor set and the first halogen bond receptor set; and the first hydrogen bond donor set, the first weak hydrogen bond donor set, the first hydrogen bond receptor set, the first halogen bond donor set and the first halogen bond receptor set are obtained to form a corresponding first classification identification report and save it. The present invention can provide a universal hydrogen / halogen bond donor recognition tool, based on which the present invention can automatically recognize and process single or batch molecular files without human intervention; if the present invention is applied to the scientific research and teaching field of molecular science, it will inevitably bring convenience and help to scientific researchers in the identification of hydrogen / halogen bond donors and receptors.

[0004] To achieve the above-mentioned purpose, a first aspect of an embodiment of the present invention provides a method for identifying a molecular interaction with a receptor, the method comprising:

[0005] receiving a molecular information file of any molecule as a corresponding first molecular file;

[0006] According to the first molecular file, the strong and weak donor objects and the acceptor objects of the hydrogen bond force are identified to obtain the corresponding first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set; and according to the first molecular file, the donor objects and the acceptor objects of the halogen bond force are identified to obtain the corresponding first halogen bond donor set and the first halogen bond acceptor set;

[0007] A corresponding first classification identification report is formed by the obtained first hydrogen bond donor set, the first weak hydrogen bond donor set, the first hydrogen bond acceptor set, the first halogen bond donor set and the first halogen bond acceptor set and is saved.

[0008] Preferably, the first molecule file corresponds to a molecule object; the first molecule file includes a first molecule type, a first atom set, a first chemical bond set, a first ring structure set and a first group set;

[0009] The first molecule types include multiple amino acid molecule types, multiple deoxyribonucleic acid molecule types, multiple ribonucleic acid molecule types and multiple peptide molecule types;

[0010] The first atom set includes a plurality of first atoms; the first atoms correspond one-to-one to the atomic objects in the current molecule object; the atomic property information of the first atoms includes a first atom identifier, a first atom type and a first atomic charge; the first atom identifier is a unique identifier of the current atomic object; the first atom type is a chemical element type of the current atomic object, including all chemical elements on the periodic table of chemical elements; the first atomic charge is the atomic charge of the current atom;

[0011] The first chemical bond set includes multiple first chemical bonds; the first chemical bonds correspond one-to-one to the chemical bond objects in the current molecule object; the chemical bond attributes of the first chemical bond include 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 ionic bonds, metallic bonds, polar covalent bonds, non-polar covalent bonds and coordination bonds; the second atom set consists of the first atom identifiers of the two atom objects connected by the current chemical bond object;

[0012] The first ring structure set includes multiple first ring structures; the first ring structure corresponds to the ring structure object in the current molecule object one by one; the ring structure attributes of the first ring structure include a first ring structure identifier, a first ring structure type and a third atom set; the first ring structure identifier is a unique identifier of the current ring structure object; the first ring structure type is a ring structure type of the current ring structure object, including at least multiple aliphatic ring types, multiple aromatic ring types, multiple heterocyclic ring types, multiple three-membered ring types, multiple bridged ring types, multiple spiro ring types and multiple condensed ring types; the third atom set is composed of the first atom identifiers of all atom objects in the current ring structure object;

[0013] The first group set includes multiple first groups; the first groups correspond one-to-one to the group objects in the current molecule object; the group attributes of the first groups include a first group identifier, a first group type and a fourth atomic set; the first group identifier is the unique identifier of the current group object; the first group type is the group type of the current group object, including at least multiple types of alkyl types, multiple types of alkenyl types, multiple types of alkynyl types, multiple types of halide types, multiple types of nitro types and multiple types of sulfonic acid types; the fourth atomic set is composed of the first atomic identifiers of all atomic objects in the current group object.

[0014] Preferably, the identifying of the strong and weak hydrogen bond donor objects and the acceptor objects of the hydrogen bond force according to the first molecule file to obtain the corresponding first hydrogen bond donor set, first weak hydrogen bond donor set and first hydrogen bond acceptor set specifically includes:

[0015] Step 31, initializing three empty sets as the corresponding first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set;

[0016] Step 32, performing a round of traversal on all the first chemical bonds of the first chemical bond set; and in this round of traversal, taking the first chemical bond currently traversed as the corresponding current chemical bond; and taking the two first atom types corresponding to the two first atom identifiers of the second atom set of the current chemical bond as the corresponding atom type A and atom type B; and when one of the atom types A and B is an H element and the other is an N, S or O element, adding the first atom identifier corresponding to the atom type specifically being an N, S or O element to the first hydrogen bond donor set;

[0017] Step 33, identifying the first molecule type; if the first molecule type is histidine, adding the first atom identifiers of all the first atoms of the first atom type N element in the first atom set to the first hydrogen bond donor set;

[0018] Step 34, performing a round of traversal on all the first ring structures of the first ring structure set; and in this round of traversal, taking the first ring structure currently traversed as the corresponding current ring structure; and when the first ring structure type of the current ring structure is a type of aromatic ring, adding the first atom identifiers of all the first atoms whose first atom type is C element in the third atom set of the current ring structure to the first weak hydrogen bond donor set;

[0019] Step 35, performing a round of traversal on all the first groups of the first group set; and in this round of traversal, taking the first group currently traversed as the corresponding current group; and when the first group type of the current group is difluoromethyl, adding the first atom identifiers of all the first atoms whose first atom type is the H element in the fourth atom set of the current group to the first weak hydrogen bond donor set;

[0020] Among them, difluoromethyl is a type of halide;

[0021] Step 36, perform a round of traversal on all the first atoms of the first atom set; and in this round of traversal, take the first atom currently traversed as the corresponding current atom, and take the first atom identifier, the first atom type and the first atom charge of the current atom as the corresponding current atom identifier, the current atom type and the current atom charge; and when the current atom type is an O element or an F element, add the current atom identifier to the first hydrogen bond acceptor set; and when the current atom type is an S element and the current atom charge is -1, add the current atom identifier to the first hydrogen bond acceptor set; and when the current atom type is an N element and the current atom charge is less than 1 , identifying the number of hidden hydrogen atoms corresponding to the current atom to obtain the corresponding first total number of hidden hydrogen atoms, and counting the number of the first chemical bonds in which one of the first atom identifiers in the second atom set in the first chemical bond set matches the current atom identifier and the first atom type corresponding to another first atom identifier is the H element, and using the statistical result as the corresponding first total number of bonds, and identifying the maximum number of bonds between the current atom and the H atom and using the identification result as the corresponding first total number of saturated bonds, and adding the current atom identifier to the first hydrogen bond acceptor set when the sum of the first total number of hidden hydrogen atoms and the first total number of bonds is less than the first total number of saturated bonds;

[0022] Step 37, perform a round of traversal on all the first ring structures of the first ring structure set; and in this round of traversal, use the first ring structure currently traversed as the corresponding current ring structure; and when the first ring structure type of the current ring structure matches a type of ring structure in a preset specific ring structure type set, confirm the intersection of the first hydrogen bond acceptor set and the third atom set of the current ring structure to obtain the corresponding current atom intersection; and when the current atom intersection is not empty, use each of the first atom identifiers of the current atom intersection as the corresponding current atom identifier, and when the first atom type corresponding to the current atom identifier is an O element, remove the current atom identifier from the first hydrogen bond acceptor set;

[0023] Wherein, the specific ring structure type set includes multiple types of aromatic rings;

[0024] Step 38, perform a round of traversal on all the first groups of the first group set; and in this round of traversal, take the first group currently traversed as the corresponding current group; and when the first group type of the current group matches a type of group in the preset specific group type set, confirm the intersection of the first hydrogen bond acceptor set and the fourth atom set of the current group to obtain the corresponding current atom intersection; and when the current atom intersection is not empty, take each of the first atom identifiers of the current atom intersection as the corresponding current atom identifier, and when the first atom type corresponding to the current atom identifier is the O element, remove the current atom identifier from the first hydrogen bond acceptor set;

[0025] Wherein, the specific group type set includes at least multiple types of nitro groups, sulfones, and diaromatic ethers;

[0026] Step 39, deduplicate all the first atomic identifiers in the first hydrogen bond donor set obtained; deduplicate all the first atomic identifiers in the first weak hydrogen bond donor set obtained; and output the first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set finally obtained as the results of this identification.

[0027] Preferably, the identifying of the donor object and the acceptor object of the halogen bond force according to the first molecule file to obtain the corresponding first halogen bond donor set and first halogen bond acceptor set specifically includes:

[0028] Step 41, initializing two empty sets as the corresponding first halogen bond donor set and the first halogen bond acceptor set;

[0029] Step 42, performing a round of traversal on all the first atoms of the first atom set; and in this round of traversal, taking the first atom currently traversed as the corresponding current atom, and taking the first atom identifier and the first atom type of the current atom as the corresponding current atom identifier and current atom type; and when the current atom type is Cl, Br, I or At element, adding the current atom identifier to the first halogen bond donor set;

[0030] Step 43, perform a round of traversal on all the first atoms of the first atom set; 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 atom type of the current atom as the corresponding current atom identifier and current atom type; and when the current atom type is an N element or an S element, extract the second atom set of the first chemical bond in the second atom set in the first chemical bond set that has a first atom identifier matching the current atom identifier to form a corresponding first atom collection, perform atom identifier deduplication processing on the first atom collection to obtain a corresponding second atom collection, remove the current atom identifier from the second atom collection to obtain a corresponding third atom collection, and form a corresponding first atom type sequence from the first atom types corresponding to all the first atom identifiers in the third atom collection, and add the current atom identifier to the first halogen bond acceptor set when the first atom type sequence contains C, N, P or S elements; and at the end of this round of traversal, perform a deduplication processing on all the first atom identifiers in the obtained first halogen bond acceptor set;

[0031] Step 44, perform a round of traversal on all the first atoms of the first atom set; and in this round of traversal, take the first atom currently traversed as the corresponding current atom, and take the first atom identifier, the first atom type and the first atom charge of the current atom as the corresponding current atom identifier, the current atom type and the current atom charge; and when the current atom type is an O element, add the current atom identifier to the first halogen bond acceptor set; and when the current atom type is an S element and the current atom charge is -1, add the current atom identifier to the first halogen bond acceptor set; and when the current atom type is an N element and the current atom charge is less than 1, extract the second atom set of the first chemical bond in which one of the first atom identifiers in the second atom set in the first chemical bond set matches the current atom identifier and the first atom type corresponding to another first atom identifier matches a class of halogen elements in the preset halogen element set to form a corresponding fourth atom set, perform atom identifier deduplication processing on the fourth atom set to obtain a corresponding fifth atom set, and add the The current atom identifier is removed from the fifth atom collection to obtain the corresponding sixth atom collection, and the first atom types corresponding to all the first atom identifiers of the sixth atom collection form a corresponding second atom type sequence, and the second atom type sequence is deduplicated to obtain the corresponding third atom type sequence, and each of the first atom types in the third atom type sequence is used as the corresponding current halogen element, and the number of hidden halogen atoms corresponding to the current atom and the current halogen element is identified to obtain the corresponding first total number of hidden halogen atoms, and the total number of the first atom types matching the current halogen element in the second atom type sequence is counted and the statistical result is used as the corresponding second total number of bonds, and the maximum number of bonds between the current atom and the current halogen element atom is identified and the identification result is used as the corresponding second total number of saturated bonds, and when the sum of the first total number of hidden halogen atoms and the second total number of bonds is less than the second total number of saturated bonds, the current atom identifier is added to the first halogen bond acceptor set; and at the end of this round of traversal, all the first atom identifiers in the obtained first halogen bond acceptor set are deduplicated;

[0032] Wherein, the preset halogen element set includes Cl, Br, I and At elements;

[0033] Step 45, outputting the first halogen bond donor set and the first halogen bond acceptor set finally obtained as the current identification result.

[0034] The second aspect of the embodiment of the present invention provides a device for implementing the processing method for identifying a molecular interaction donor and a receptor as described in the first aspect, the device comprising: a molecular data receiving module, a donor and a receptor identification module and an identification report processing module;

[0035] The molecule data receiving module is used to receive a molecule information file of any molecule as a corresponding first molecule file;

[0036] The donor-acceptor identification module is used to identify the strong and weak donor objects and the acceptor objects of the hydrogen bond force according to the first molecular file to obtain the corresponding first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set; and to identify the donor objects and the acceptor objects of the halogen bond force according to the first molecular file to obtain the corresponding first halogen bond donor set and the first halogen bond acceptor set;

[0037] The identification report processing module is used to form and save a corresponding first classification identification report based on the obtained first hydrogen bond donor set, the first weak hydrogen bond donor set, the first hydrogen bond acceptor set, the first halogen bond donor set and the first halogen bond acceptor set.

[0038] A third aspect of an embodiment of the present invention provides an electronic device, including: a memory, a processor, and a transceiver;

[0039] The processor is used to couple with the memory, read and execute instructions in the memory, so as to implement the method steps described in the first aspect above;

[0040] The transceiver is coupled to the processor, and the processor controls the transceiver to send and receive messages.

[0041] 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.

[0042] The embodiment of the present invention provides a processing method, device, electronic device and computer-readable storage medium for identifying the donor and receptor of a molecular interaction. As can be seen from the above content, the embodiment of the present invention receives the molecular information file of any molecule as the corresponding first molecular file; and identifies the strong and weak donor objects and receptor objects of hydrogen bond force according to the first molecular file to obtain the corresponding first hydrogen bond donor set, first weak hydrogen bond donor set and first hydrogen bond receptor set; and identifies the donor object and receptor object of halogen bond force according to the first molecular file to obtain the corresponding first halogen bond donor set and first halogen bond receptor set; and the obtained first hydrogen bond donor set, first weak hydrogen bond donor set, first hydrogen bond receptor set, first halogen bond donor set and first halogen bond receptor set form a corresponding first classification identification report and save it. The embodiment of the present invention can provide a universal hydrogen / halogen bond donor recognition tool. Based on the embodiment of the present invention, single or batch molecular files can be automatically recognized and processed without human intervention. If the embodiment of the present invention is applied to the scientific research and teaching field of molecular science, it can not only help scientific researchers reduce the difficulty of their work, but also assist scientific researchers in improving their scientific research efficiency, thereby bringing convenience and assistance to scientific researchers in the identification of hydrogen bond / halogen bond donors. BRIEF DESCRIPTION OF THE DRAWINGS

[0043] Figure 1 A schematic diagram of a processing method for identifying a molecular interaction with a receptor provided in Example 1 of the present invention;

[0044] Figure 2 A module structure diagram of a processing device for identifying a molecular interaction receptor provided in the second embodiment of the present invention;

[0045] Figure 3 A schematic diagram of the structure of an electronic device provided in Embodiment 3 of the present invention. DETAILED DESCRIPTION

[0046] 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.

[0047] Embodiment 1 of the present invention provides a method for identifying a molecular interaction with a receptor, such as Figure 1 As shown in the schematic diagram of a processing method for identifying a molecular interaction with a receptor provided in the first embodiment of the present invention, the method mainly comprises the following steps:

[0048] Step 1: receiving a molecular information file of any molecule as a corresponding first molecular file.

[0049] Here, the first molecule file in the embodiment of the present invention corresponds to a molecule object.

[0050] The first molecule file includes a first molecule type, a first atom set, a first chemical bond set, a first ring structure set, and a first group set; wherein:

[0051] The first molecule type includes a plurality of amino acid molecule types, a plurality of deoxyribonucleic acid (DNA) molecule types, a plurality of ribonucleic acid (RNA) molecule types and a plurality of peptide molecule types;

[0052] The first atom set includes a plurality of first atoms; the first atoms correspond one-to-one to the atomic objects in the current molecule object; the atomic property information of the first atoms includes a first atom identifier, a first atom type and a first atomic charge; the first atom identifier is a unique identifier of the current atomic object; the first atom type is a chemical element type of the current atomic object, including all chemical elements on the periodic table of chemical elements; the first atomic charge is the atomic charge of the current atom;

[0053] The first chemical bond set includes multiple first chemical bonds; the first chemical bonds correspond one-to-one to the chemical bond objects in the current molecule object; the chemical bond attributes of the first chemical bond include 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 polar covalent bond, a non-polar 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;

[0054] The first ring structure set includes multiple first ring structures; the first ring structure corresponds to the ring structure object in the current molecule object one by one; the ring structure attribute of the first ring structure includes a first ring structure identifier, a first ring structure type and a third atom set; the first ring structure identifier is a unique identifier of the current ring structure object; the first ring structure type is a ring structure type of the current ring structure object, including at least multiple aliphatic ring types, multiple aromatic ring types, multiple heterocyclic ring types, multiple three-membered ring types, multiple bridged ring types, multiple spiro ring types and multiple condensed ring types; the third atom set is composed of the first atom identifiers of all atom objects in the current ring structure object;

[0055] The first group set includes multiple first groups; the first groups correspond one-to-one to the group objects in the current molecule object; the group attributes of the first group include a first group identifier, a first group type and a fourth atom set; the first group identifier is the unique identifier of the current group object; the first group type is the group type of the current group object, including at least multiple types of alkyl types, multiple types of alkenyl types, multiple types of alkynyl types, multiple types of halide types, multiple types of nitro types and multiple types of sulfonic acid types; the fourth atom set is composed of the first atom identifiers of all atom objects in the current group object.

[0056] Step 2, identifying the strong and weak donor objects and acceptor objects of hydrogen bond force according to the first molecule file to obtain the corresponding first hydrogen bond donor set, first weak hydrogen bond donor set and first hydrogen bond acceptor set; and identifying the donor objects and acceptor objects of halogen bond force according to the first molecule file to obtain the corresponding first halogen bond donor set and first halogen bond acceptor set;

[0057] Specifically, it includes: step 21, identifying the strong and weak hydrogen bond donor objects and the acceptor objects of the hydrogen bond force according to the first molecule file to obtain the corresponding first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set;

[0058] Specifically, it includes: step 211, initializing three empty sets as the corresponding first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set;

[0059] Step 212, perform a round of traversal on all first chemical bonds of the first chemical bond set; and in this round of traversal, use the first chemical bond currently traversed as the corresponding current chemical bond; and use the two first atom types corresponding to the two first atom identifiers of the second atom set of the current chemical bond as the corresponding atom type A and atom type B; and when one of the atom types A and B is an H element and the other is an N, S or O element, add the first atom identifier corresponding to the atom type that is specifically an N, S or O element to the first hydrogen bond donor set;

[0060] Here, the current step is to include all nitrogen (N), sulfur (S) or oxygen (O) atoms connected to a hydrogen (H) atom in the current molecule as hydrogen bond donors into the hydrogen bond donor set through chemical bond search;

[0061] Step 213, identifying the first molecule type; if the first molecule type is histidine (HIS), adding the first atom identifiers of all first atoms of the first atom type of the N element in the first atom set to the first hydrogen bond donor set;

[0062] Here, histidine with the chemical formula C6H9N3O2 is a type of amino acid; the current step means that if the current molecule is a histidine molecule, all nitrogen (N) atoms on the current molecule will be included in the hydrogen bond donor set as hydrogen bond donors;

[0063] Step 214, performing a round of traversal on all first ring structures of the first ring structure set; and in this round of traversal, taking the first ring structure currently traversed as the corresponding current ring structure; and when the first ring structure type of the current ring structure is a type of aromatic ring, adding the first atom identifiers of all first atoms of the C element in the third atom set of the current ring structure to the first weak hydrogen bond donor set;

[0064] Here, the current step is to include the carbon (C) atoms on each aromatic ring as weak hydrogen bond donors into the weak hydrogen bond donor set through ring structure search;

[0065] Step 215, performing a round of traversal on all first groups of the first group set; and in this round of traversal, taking the currently traversed first group as the corresponding current group; and when the first group type of the current group is difluoromethyl, adding the first atom identifiers of all first atoms of the first atom type of the H element in the fourth atom set of the current group to the first weak hydrogen bond donor set;

[0066] Among them, the difluoromethyl group with the chemical formula CF2H is a type of halogenated group;

[0067] Here, the current step is to include the hydrogen (H) atom on the difluoromethyl group as a weak hydrogen bond donor into the weak hydrogen bond donor set through group search;

[0068] Step 216, perform a round of traversal on all the first atoms of the first atom set; and in this round of traversal, take the first atom currently traversed as the corresponding current atom, and take the first atom identifier, first atom type and first atom charge of the current atom as the corresponding current atom identifier, current atom type and current atom charge; and when the current atom type is an O element or an F element, add the current atom identifier to the first hydrogen bond acceptor set; and when the current atom type is an S element and the current atom charge is -1, add the current atom identifier to the first hydrogen bond acceptor set; and when the current atom type is an N element and the current atom charge is less than 1 , identify the number of hidden hydrogen atoms corresponding to the current atom to obtain the corresponding first total number of hidden hydrogen atoms, and count the number of first chemical bonds in which a first atom identifier in the second atom set in the first chemical bond set matches the current atom identifier and the first atom type corresponding to another first atom identifier is the H element, and use the statistical result as the corresponding first total number of bonds, and identify the maximum number of bonds between the current atom and the H atom and use the identification result as the corresponding first total number of saturated bonds, and add the current atom identifier to the first hydrogen bond acceptor set when the sum of the first total number of hidden hydrogen atoms and the first total number of bonds is less than the first total number of saturated bonds;

[0069] Here, the current step is searched through atoms:

[0070] Add all oxygen (O) atoms and fluorine (F) atoms in the current molecule as hydrogen bond acceptors to the hydrogen bond acceptor set;

[0071] And all sulfur (S) atoms in the current molecule with a charge of -1, i.e., one captured electron, are included in the hydrogen bond acceptor set as hydrogen bond acceptors;

[0072] And further identify the nitrogen (N) atoms in the current molecule whose charge is less than 1, that is, either electrically neutral or capturing excess electrons: record the number of saturated connections between this nitrogen (N) atom and hydrogen (H) atom as the first saturated total number of bonds; record the actual number of connections between this nitrogen (N) atom and hydrogen (H) atom reflected by chemical bond information in the current molecule file as the first total number of bonds; record the number of implicit connections of hydrogen (H) atoms that cannot be displayed by chemical bond information in the current molecule file but can be deduced through parameters such as atomic spacing, atomic element valence and atomic charge as the first total number of implicit hydrogen atoms; and only when (the first total number of implicit hydrogen atoms + the first total number of bonds) < the first total number of saturated bonds, the nitrogen (N) atom with a current charge less than 1 is included in the hydrogen bond receptor set as a hydrogen bond receptor;

[0073] Step 217, perform a round of traversal on all first ring structures of the first ring structure set; and in this round of traversal, use the currently traversed first ring structure as the corresponding current ring structure; and when the first ring structure type of the current ring structure matches a type of ring structure in the preset specific ring structure type set, confirm the intersection of the first hydrogen bond acceptor set and the third atom set of the current ring structure to obtain the corresponding current atom intersection; and when the current atom intersection is not empty, use each first atom identifier of the current atom intersection as the corresponding current atom identifier, and when the first atom type corresponding to the current atom identifier is an O element, remove the current atom identifier from the first hydrogen bond acceptor set;

[0074] Among them, the specific ring structure type set includes multiple types of aromatic rings;

[0075] Here, the current step is to remove the oxygen (O) atoms on the aromatic ring from the hydrogen bond acceptor set by searching the ring structure; for example, furan (oxole) with the chemical formula C4H4O is a type of oxygen-containing aromatic ring, and the current step 217 is to remove the oxygen (O) atoms on this ring that have been included in the hydrogen bond acceptor set in the previous step 216 from the hydrogen bond acceptor set;

[0076] Step 218, perform a round of traversal on all first groups of the first group set; and in this round of traversal, take the currently traversed first group as the corresponding current group; and when the first group type of the current group matches a type of group in the preset specific group type set, confirm the intersection of the first hydrogen bond acceptor set and the fourth atom set of the current group to obtain the corresponding current atom intersection; and when the current atom intersection is not empty, take each first atom identifier of the current atom intersection as the corresponding current atom identifier, and when the first atom type corresponding to the current atom identifier is an O element, remove the current atom identifier from the first hydrogen bond acceptor set;

[0077] Among them, the specific group type set includes at least multiple types of nitro groups, sulfones, and diaromatic ethers;

[0078] Here, the current step is to remove oxygen (O) atoms belonging to nitro groups, sulfones, and biaromatic ethers from the set of hydrogen bond acceptors through group search;

[0079] Step 219, performing deduplication processing on all first atom identifiers in the obtained first hydrogen bond donor set; performing deduplication processing on all first atom identifiers in the obtained first weak hydrogen bond donor set; and outputting the first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set finally obtained as the current identification result;

[0080] Step 22, identifying the donor objects and acceptor objects of the halogen bond force according to the first molecule file to obtain the corresponding first halogen bond donor set and first halogen bond acceptor set;

[0081] Specifically, it includes: step 221, initializing two empty sets as the corresponding first halogen bond donor set and first halogen bond acceptor set;

[0082] Step 222, performing a round of traversal on all first atoms of the first atom set; and in this round of traversal, taking the first atom currently traversed as the corresponding current atom, and taking the first atom identifier and the first atom type of the current atom as the corresponding current atom identifier and the current atom type; and when the current atom type is Cl, Br, I or At element, adding the current atom identifier to the first halogen bond donor set;

[0083] Here, the current step is to include all chlorine (Cl) atoms, bromine (Br) atoms, iodine (I) atoms and astatine (At) atoms in the current molecule as halogen bond donors into the halogen bond donor set through atom search;

[0084] Step 223, perform a round of traversal on all the first atoms of the first atom set; 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 atom type of the current atom as the corresponding current atom identifier and the current atom type; and when the current atom type is an N element or an S element, extract the second atom set of the first chemical bond in the second atom set in the first chemical bond set that has a first atom identifier that matches the current atom identifier to form a corresponding first atom collection, perform atom identifier deduplication processing on the first atom collection to obtain a corresponding second atom collection, remove the current atom identifier from the second atom collection to obtain a corresponding third atom collection, and form a corresponding first atom type sequence from the first atom types corresponding to all the first atom identifiers of the third atom collection, and add the current atom identifier to the first halogen bond acceptor set when the first atom type sequence contains C, N, P or S elements; and at the end of this round of traversal, perform a deduplication processing on all the first atom identifiers in the obtained first halogen bond acceptor set;

[0085] Here, the current step is to include all nitrogen (N) atoms or sulfur (S) atoms that form a chemical bond with a carbon (C) atom, a nitrogen (N) atom, a phosphorus (P) atom or a sulfur (S) atom as halogen bond acceptors into a halogen bond acceptor set through an atom search;

[0086] Step 224, perform a round of traversal on all the first atoms of the first atom set; and in this round of traversal, take the currently traversed first atom as the corresponding current atom, and take the first atom identifier, first atom type and first atom charge of the current atom as the corresponding current atom identifier, current atom type and current atom charge; and when the current atom type is an O element, add the current atom identifier to the first halogen bond acceptor set; and when the current atom type is an S element and the current atom charge is -1, add the current atom identifier to the first halogen bond acceptor set; and when the current atom type is an N element and the current atom charge is less than 1, match a first atom identifier in the second atom set in the first chemical bond set with the current atom identifier and the first atom type corresponding to another first atom identifier with a class of halogen elements in the preset halogen element set, extract the second atom set of the first chemical bond to form a corresponding fourth atom set, perform atom identifier deduplication processing on the fourth atom set to obtain a corresponding fifth atom set, and add the current atom identifier Remove from the fifth atom collection to obtain the corresponding sixth atom collection, and form a corresponding second atom type sequence from the first atom types corresponding to all the first atom identifiers of the sixth atom collection, and perform deduplication on the second atom type sequence to obtain the corresponding third atom type sequence, and use each first atom type of the third atom type sequence as the corresponding current halogen element, and identify the number of hidden halogen atoms corresponding to the current atom and the current halogen element to obtain the corresponding first total number of hidden halogen atoms, and count the total number of first atom types matching the current halogen element in the second atom type sequence and use the statistical result as the corresponding second total number of bonds, and identify the maximum number of bonds between the current atom and the current halogen element atom and use the identification result as the corresponding second total number of saturated bonds, and add the current atom identifier to the first halogen bond acceptor set when the sum of the first total number of hidden halogen atoms and the second total number of bonds is less than the second total number of saturated bonds at the end of this round of traversal; and perform deduplication on all first atom identifiers in the obtained first halogen bond acceptor set;

[0087] Among them, the preset halogen elements include Cl, Br, I and At elements;

[0088] Here, the current step is searching through atoms:

[0089] Add all oxygen (O) atoms in the current molecule as halogen bond acceptors to the halogen bond acceptor set;

[0090] And all sulfur (S) atoms in the current molecule with a charge of -1, i.e., one captured electron, are included in the halogen bond acceptor set as halogen bond acceptors;

[0091] And further identify the nitrogen (N) atoms in the current molecule whose charge is less than 1, that is, they are either electrically neutral or have captured excess electrons: the number of saturated connections between this nitrogen (N) atom and a certain type of halogen atoms (Cl atoms, Br atoms, I atoms, At atoms) is recorded as the second total number of saturated bonds; the actual number of connections between this nitrogen (N) atom and this type of halogen atoms reflected by chemical bond information in the current molecule file is recorded as the second total number of bonds; the number of implicit connections of this type of halogen atoms that cannot be displayed by chemical bond information in the current molecule file but can be deduced through parameters such as atomic spacing, atomic element valence and atomic charge is recorded as the first total number of implicit halogen atoms; and only when (the first total number of implicit halogen atoms + the second total number of bonds) < the second total number of saturated bonds, the nitrogen (N) atom with a current charge less than 1 is included in the hydrogen bond receptor set as a hydrogen bond receptor; in this process, the same nitrogen (N) atom may be added multiple times, so at the end of the traversal, the atoms that are added repeatedly are eliminated by deduplication of atom identifiers;

[0092] Step 225, outputting the first halogen bond donor set and the first halogen bond acceptor set finally obtained as the current identification result.

[0093] Step 3, forming a corresponding first classification identification report based on the obtained first hydrogen bond donor set, first weak hydrogen bond donor set, first hydrogen bond acceptor set, first halogen bond donor set and first halogen bond acceptor set and saving it.

[0094] Figure 2 The module structure diagram of a processing device for identifying a molecular interaction receptor provided in the second embodiment of the present invention, the device 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 data receiving module 201, a receptor identification module 202 and an identification report processing module 203.

[0095] The molecule data receiving module 201 is used to receive a molecule information file of any molecule as a corresponding first molecule file.

[0096] The donor-acceptor identification module 202 is used to identify the strong and weak donor objects and acceptor objects of hydrogen bond force according to the first molecular file to obtain the corresponding first hydrogen bond donor set, first weak hydrogen bond donor set and first hydrogen bond acceptor set; and to identify the donor objects and acceptor objects of halogen bond force according to the first molecular file to obtain the corresponding first halogen bond donor set and first halogen bond acceptor set.

[0097] The identification report processing module 203 is used to form and save the corresponding first classification identification report based on the obtained first hydrogen bond donor set, first weak hydrogen bond donor set, first hydrogen bond acceptor set, first halogen bond donor set and first halogen bond acceptor set.

[0098] An embodiment of the present invention provides a processing device for identifying a molecular interaction receptor, which can execute the method steps in the above method embodiment. Its implementation principle and technical effect are similar and will not be repeated here.

[0099] 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, they can be fully or partially integrated into a 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 data receiving module can be a separately established processing element, or it can be integrated in a chip of the above device. 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 processing element of the above device. The function of the above-mentioned module is determined. The implementation of other modules is similar. In addition, these modules can be fully or partially 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.

[0100] 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).

[0101] 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.

[0102] 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 3 As 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.

[0103] exist Figure 3The 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.

[0104] 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.

[0105] 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.

[0106] The embodiment of the present invention provides a processing method, device, electronic device and computer-readable storage medium for identifying the donor and receptor of a molecular interaction. As can be seen from the above content, the embodiment of the present invention receives the molecular information file of any molecule as the corresponding first molecular file; and identifies the strong and weak donor objects and receptor objects of hydrogen bond force according to the first molecular file to obtain the corresponding first hydrogen bond donor set, first weak hydrogen bond donor set and first hydrogen bond receptor set; and identifies the donor object and receptor object of halogen bond force according to the first molecular file to obtain the corresponding first halogen bond donor set and first halogen bond receptor set; and the obtained first hydrogen bond donor set, first weak hydrogen bond donor set, first hydrogen bond receptor set, first halogen bond donor set and first halogen bond receptor set form a corresponding first classification identification report and save it. The embodiment of the present invention can provide a universal hydrogen / halogen bond donor recognition tool. Based on the embodiment of the present invention, single or batch molecular files can be automatically recognized and processed without human intervention. If the embodiment of the present invention is applied to the scientific research and teaching field of molecular science, it can not only help scientific researchers reduce the difficulty of their work, but also assist scientific researchers in improving their scientific research efficiency, thereby bringing convenience and assistance to scientific researchers in the identification of hydrogen bond / halogen bond donors.

[0107] 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.

[0108] 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 a molecular interaction with a receptor, characterized in that: The method comprises: receiving a molecular information file of any molecule as a corresponding first molecular file; According to the first molecular file, the strong and weak donor objects and the acceptor objects of the hydrogen bond force are identified to obtain the corresponding first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set; and according to the first molecular file, the donor objects and the acceptor objects of the halogen bond force are identified to obtain the corresponding first halogen bond donor set and the first halogen bond acceptor set; A corresponding first classification identification report is formed by the obtained first hydrogen bond donor set, the first weak hydrogen bond donor set, the first hydrogen bond acceptor set, the first halogen bond donor set and the first halogen bond acceptor set and is saved.

2. The method for identifying a molecular interaction with a receptor according to claim 1, characterized in that: The first molecule file corresponds to a molecule object; the first molecule file includes a first molecule type, a first atom set, a first chemical bond set, a first ring structure set and a first group set; The first molecule types include multiple amino acid molecule types, multiple deoxyribonucleic acid molecule types, multiple ribonucleic acid molecule types and multiple peptide molecule types; The first atom set includes a plurality of first atoms; the first atoms correspond one-to-one to the atomic objects in the current molecule object; the atomic property information of the first atoms includes a first atom identifier, a first atom type and a first atomic charge; the first atom identifier is a unique identifier of the current atomic object; the first atom type is a chemical element type of the current atomic object, including all chemical elements on the periodic table of chemical elements; the first atomic charge is the atomic charge of the current atom; The first chemical bond set includes multiple first chemical bonds; the first chemical bonds correspond one-to-one to the chemical bond objects in the current molecule object; the chemical bond attributes of the first chemical bond include 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 ionic bonds, metallic bonds, polar covalent bonds, non-polar covalent bonds and coordination bonds; the second atom set consists of the first atom identifiers of the two atom objects connected by the current chemical bond object; The first ring structure set includes multiple first ring structures; the first ring structure corresponds to the ring structure object in the current molecule object one by one; the ring structure attributes of the first ring structure include a first ring structure identifier, a first ring structure type and a third atom set; the first ring structure identifier is a unique identifier of the current ring structure object; the first ring structure type is a ring structure type of the current ring structure object, including at least multiple aliphatic ring types, multiple aromatic ring types, multiple heterocyclic ring types, multiple three-membered ring types, multiple bridged ring types, multiple spiro ring types and multiple condensed ring types; the third atom set is composed of the first atom identifiers of all atom objects in the current ring structure object; The first group set includes multiple first groups; the first groups correspond one-to-one to the group objects in the current molecule object; the group attributes of the first groups include a first group identifier, a first group type and a fourth atomic set; the first group identifier is the unique identifier of the current group object; the first group type is the group type of the current group object, including at least multiple types of alkyl types, multiple types of alkenyl types, multiple types of alkynyl types, multiple types of halide types, multiple types of nitro types and multiple types of sulfonic acid types; the fourth atomic set is composed of the first atomic identifiers of all atomic objects in the current group object.

3. The method for identifying a molecular interaction with a receptor according to claim 2, characterized in that: The identifying of the strong and weak hydrogen bond donor objects and the acceptor objects of the hydrogen bond force according to the first molecule file to obtain the corresponding first hydrogen bond donor set, first weak hydrogen bond donor set and first hydrogen bond acceptor set specifically includes: Step 31, initializing three empty sets as the corresponding first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set; Step 32, performing a round of traversal on all the first chemical bonds of the first chemical bond set; and in this round of traversal, taking the first chemical bond currently traversed as the corresponding current chemical bond; and taking the two first atom types corresponding to the two first atom identifiers of the second atom set of the current chemical bond as the corresponding atom type A and atom type B; and when one of the atom types A and B is an H element and the other is an N, S or O element, adding the first atom identifier corresponding to the atom type specifically being an N, S or O element to the first hydrogen bond donor set; Step 33, identifying the first molecule type; if the first molecule type is histidine, adding the first atom identifiers of all the first atoms of the first atom type N element in the first atom set to the first hydrogen bond donor set; Step 34, performing a round of traversal on all the first ring structures of the first ring structure set; and in this round of traversal, taking the first ring structure currently traversed as the corresponding current ring structure; and when the first ring structure type of the current ring structure is a type of aromatic ring, adding the first atom identifiers of all the first atoms whose first atom type is C element in the third atom set of the current ring structure to the first weak hydrogen bond donor set; Step 35, performing a round of traversal on all the first groups of the first group set; and in this round of traversal, taking the first group currently traversed as the corresponding current group; and when the first group type of the current group is difluoromethyl, adding the first atom identifiers of all the first atoms whose first atom type is the H element in the fourth atom set of the current group to the first weak hydrogen bond donor set; Among them, difluoromethyl is a type of halide; Step 36, perform a round of traversal on all the first atoms of the first atom set; and in this round of traversal, take the first atom currently traversed as the corresponding current atom, and take the first atom identifier, the first atom type and the first atom charge of the current atom as the corresponding current atom identifier, the current atom type and the current atom charge; and when the current atom type is an O element or an F element, add the current atom identifier to the first hydrogen bond acceptor set; and when the current atom type is an S element and the current atom charge is -1, add the current atom identifier to the first hydrogen bond acceptor set; and when the current atom type is an N element and the current atom charge is less than 1 , identifying the number of hidden hydrogen atoms corresponding to the current atom to obtain the corresponding first total number of hidden hydrogen atoms, and counting the number of the first chemical bonds in which one of the first atom identifiers in the second atom set in the first chemical bond set matches the current atom identifier and the first atom type corresponding to another first atom identifier is the H element, and using the statistical result as the corresponding first total number of bonds, and identifying the maximum number of bonds between the current atom and the H atom and using the identification result as the corresponding first total number of saturated bonds, and adding the current atom identifier to the first hydrogen bond acceptor set when the sum of the first total number of hidden hydrogen atoms and the first total number of bonds is less than the first total number of saturated bonds; Step 37, perform a round of traversal on all the first ring structures of the first ring structure set; and in this round of traversal, use the first ring structure currently traversed as the corresponding current ring structure; and when the first ring structure type of the current ring structure matches a type of ring structure in a preset specific ring structure type set, confirm the intersection of the first hydrogen bond acceptor set and the third atom set of the current ring structure to obtain the corresponding current atom intersection; and when the current atom intersection is not empty, use each of the first atom identifiers of the current atom intersection as the corresponding current atom identifier, and when the first atom type corresponding to the current atom identifier is an O element, remove the current atom identifier from the first hydrogen bond acceptor set; Wherein, the specific ring structure type set includes multiple types of aromatic rings; Step 38, perform a round of traversal on all the first groups of the first group set; and in this round of traversal, take the first group currently traversed as the corresponding current group; and when the first group type of the current group matches a type of group in the preset specific group type set, confirm the intersection of the first hydrogen bond acceptor set and the fourth atom set of the current group to obtain the corresponding current atom intersection; and when the current atom intersection is not empty, take each of the first atom identifiers of the current atom intersection as the corresponding current atom identifier, and when the first atom type corresponding to the current atom identifier is the O element, remove the current atom identifier from the first hydrogen bond acceptor set; Wherein, the specific group type set includes at least multiple types of nitro groups, sulfones, and diaromatic ethers; Step 39, deduplicate all the first atomic identifiers in the first hydrogen bond donor set obtained; deduplicate all the first atomic identifiers in the first weak hydrogen bond donor set obtained; and output the first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set finally obtained as the results of this identification.

4. The method for identifying a molecular interaction with a receptor according to claim 2, characterized in that: The identifying of the donor object and the acceptor object of the halogen bond force according to the first molecule file to obtain the corresponding first halogen bond donor set and first halogen bond acceptor set specifically includes: Step 41, initializing two empty sets as the corresponding first halogen bond donor set and the first halogen bond acceptor set; Step 42, performing a round of traversal on all the first atoms of the first atom set; and in this round of traversal, taking the first atom currently traversed as the corresponding current atom, and taking the first atom identifier and the first atom type of the current atom as the corresponding current atom identifier and current atom type; and when the current atom type is Cl, Br, I or At element, adding the current atom identifier to the first halogen bond donor set; Step 43, perform a round of traversal on all the first atoms of the first atom set; 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 atom type of the current atom as the corresponding current atom identifier and current atom type; and when the current atom type is an N element or an S element, extract the second atom set of the first chemical bond in the second atom set in the first chemical bond set that has a first atom identifier matching the current atom identifier to form a corresponding first atom collection, perform atom identifier deduplication processing on the first atom collection to obtain a corresponding second atom collection, remove the current atom identifier from the second atom collection to obtain a corresponding third atom collection, and form a corresponding first atom type sequence from the first atom types corresponding to all the first atom identifiers in the third atom collection, and add the current atom identifier to the first halogen bond acceptor set when the first atom type sequence contains C, N, P or S elements; and at the end of this round of traversal, perform a deduplication processing on all the first atom identifiers in the obtained first halogen bond acceptor set; Step 44, perform a round of traversal on all the first atoms of the first atom set; and in this round of traversal, take the first atom currently traversed as the corresponding current atom, and take the first atom identifier, the first atom type and the first atom charge of the current atom as the corresponding current atom identifier, the current atom type and the current atom charge; and when the current atom type is an O element, add the current atom identifier to the first halogen bond acceptor set; and when the current atom type is an S element and the current atom charge is -1, add the current atom identifier to the first halogen bond acceptor set; and when the current atom type is an N element and the current atom charge is less than 1, extract the second atom set of the first chemical bond in which one of the first atom identifiers in the second atom set in the first chemical bond set matches the current atom identifier and the first atom type corresponding to another first atom identifier matches a class of halogen elements in the preset halogen element set to form a corresponding fourth atom set, perform atom identifier deduplication processing on the fourth atom set to obtain a corresponding fifth atom set, and add the The current atom identifier is removed from the fifth atom collection to obtain the corresponding sixth atom collection, and the first atom types corresponding to all the first atom identifiers of the sixth atom collection form a corresponding second atom type sequence, and the second atom type sequence is deduplicated to obtain the corresponding third atom type sequence, and each of the first atom types in the third atom type sequence is used as the corresponding current halogen element, and the number of hidden halogen atoms corresponding to the current atom and the current halogen element is identified to obtain the corresponding first total number of hidden halogen atoms, and the total number of the first atom types matching the current halogen element in the second atom type sequence is counted and the statistical result is used as the corresponding second total number of bonds, and the maximum number of bonds between the current atom and the current halogen element atom is identified and the identification result is used as the corresponding second total number of saturated bonds, and when the sum of the first total number of hidden halogen atoms and the second total number of bonds is less than the second total number of saturated bonds, the current atom identifier is added to the first halogen bond acceptor set; and at the end of this round of traversal, all the first atom identifiers in the obtained first halogen bond acceptor set are deduplicated; Wherein, the preset halogen element set includes Cl, Br, I and At elements; Step 45, outputting the first halogen bond donor set and the first halogen bond acceptor set finally obtained as the current identification result.

5. A device for executing the processing method for identifying a molecular interaction with a receptor according to any one of claims 1 to 4, characterized in that: The device comprises: a molecular data receiving module, a donor-recipient identification module and an identification report processing module; The molecule data receiving module is used to receive a molecule information file of any molecule as a corresponding first molecule file; The donor-acceptor identification module is used to identify the strong and weak donor objects and the acceptor objects of the hydrogen bond force according to the first molecular file to obtain the corresponding first hydrogen bond donor set, the first weak hydrogen bond donor set and the first hydrogen bond acceptor set; and to identify the donor objects and the acceptor objects of the halogen bond force according to the first molecular file to obtain the corresponding first halogen bond donor set and the first halogen bond acceptor set; The identification report processing module is used to form and save a corresponding first classification identification report based on the obtained first hydrogen bond donor set, the first weak hydrogen bond donor set, the first hydrogen bond acceptor set, the first halogen bond donor set and the first halogen bond acceptor set.

6. 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 4; The transceiver is coupled to the processor, and the processor controls the transceiver to send and receive messages.

7. 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 4.

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