Method and device for identifying interaction among components of compound

Abstract

The embodiment of the invention relates to a method and a device for identifying interaction among compound components. The method comprises the following steps: receiving a compound structure file input by a user as a corresponding first compound and storing the first compound; receiving an interaction screening type input by a user and two corresponding different types of component identifiers as a corresponding first screening type and a first group of component identifiers; and identifying whether the interaction relationship between the two compound components corresponding to the first group of element identifiers and the first screening type is established or not according to the first compound to obtain a corresponding interaction relationship identification result, and feeding back the result to the current user. A friendly basic recognition tool can be provided for workers in the chemical field, the workers are helped to reduce the learning difficulty, the learning efficiency is improved, and effective assistance is provided for the 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 method and device for identifying the interaction between component elements of a compound. Background Art

[0002] The constituent elements of compounds include atoms, rings, groups and molecules. Rings, groups and molecules are all composed of multiple atoms. Atoms can be further subdivided according to the corresponding chemical elements, such as oxygen (O) atoms, hydrogen (H) atoms, nitrogen (N) atoms, etc.; rings can be further subdivided according to the corresponding ring types, such as aliphatic rings, aromatic rings, etc.; groups can be further subdivided according to the corresponding group types, such as alkyl, alkenyl, alkynyl, halide, nitro, sulfonic acid, etc.; molecules can be further subdivided according to the corresponding molecular types, such as protein molecules, polysaccharide molecules, water molecules, inorganic salt molecules, amino acid molecules, deoxyribonucleic acid (DNA) molecules, ribonucleic acid (RNA) molecules, peptide molecules, etc.

[0003] Calculating the interaction effects between the components of a compound (such as hydrogen bonds, halogen bonds, salt bridges, π-stacking, cation-π interactions, etc.) is an important step in understanding the properties of compounds, predicting reaction activity, and optimizing synthesis routes. To achieve this, it is first necessary to be able to identify whether the various interactions between the components of the compound are established. This identification action can be composed of multiple pairwise element relationship identifications. The so-called pairwise element relationship identification is to identify whether a specified interaction relationship can be formed between two specified components in a compound, such as whether a hydrogen bond / weak hydrogen bond / halogen bond donor-acceptor atom can form a hydrogen bond / weak hydrogen bond / halogen bond interaction relationship, whether a salt bridge interaction relationship can be formed between two known anion / cation groups, the π-stacking relationship between two known aromatic rings, and the interaction relationship between a known cationic group and a known cation-π.

[0004] Although the molecular simulation and computational chemistry software (such as Gaussian, Materials Studio, etc.) currently available in the market can simulate and calculate the interaction effects between the constituent elements of the compound, none of them provide a basic identification tool that can handle the identification of the relationship between two elements. The current status of this tool is not very friendly to the scientific research / teaching workers who are new to the field of materials / biochemistry, and it also creates certain obstacles for them to master the knowledge in this field as soon as possible. If a general identification scheme for the relationship between two elements can be provided for the scientific research / teaching workers who are new to this field, it will certainly help them reduce the difficulty of learning and improve learning efficiency, and this is exactly the technical problem that the present invention needs to solve. Summary of the invention

[0005] The purpose of the present invention is to provide a method, device, electronic device and computer-readable storage medium for identifying the interaction between the components of a compound in view of the defects of the prior art. The present invention saves a compound structure file after receiving it from the user, and uses the latest saved compound structure file as reference information for subsequent analysis; and uses an interaction screening type and two corresponding different types of component element identifiers input by subsequent users each time as the corresponding first screening type and first group of element identifiers, and uses the latest saved compound structure file as a reference to identify whether the interaction relationship between the two compound components corresponding to the first group of element identifiers and the first screening type is established to obtain the corresponding interaction relationship identification result and feedback to the current user. The present invention provides a general two-to-two element relationship identification scheme, based on the scheme of the present invention, it can provide a friendly basic identification tool for scientific research / teaching workers who are new to the field of materials / biochemistry, 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.

[0006] To achieve the above object, a first aspect of an embodiment of the present invention provides a method for identifying interactions between constituent elements of a compound, the method comprising:

[0007] receiving a compound structure file input by a user as a corresponding first compound and saving the file;

[0008] Receive the interaction screening type input by the user and the corresponding two different types of component element identifiers as the corresponding first screening type and the first group of element identifiers; the first screening type includes at least six interaction types, namely hydrogen bond interaction type, weak hydrogen bond interaction type, halogen bond interaction type, salt bridge interaction type, π-stacking interaction type and cation-π interaction type; when the first screening type is hydrogen bond interaction type, weak hydrogen bond interaction type or halogen bond interaction type, the first group of element identifiers consists of a first donor atom identifier and a first acceptor atom identifier; when the first screening type is a salt bridge interaction type, the first group of element identifiers consists of a first cationic group identifier and a first anionic group identifier; when the first screening type is a π-stacking interaction type, the first group of element identifiers consists of a first aromatic ring identifier and a second aromatic ring identifier; when the first screening type is a cation-π interaction type, the first group of element identifiers consists of a second cationic group identifier and a third aromatic ring element identifier;

[0009] According to the first compound, whether the interaction relationship between the two compound components corresponding to the first group of element identifiers and the first screening type is established is identified to obtain the corresponding interaction relationship identification result and feedback to the current user.

[0010] Preferably, the first compound includes a first atom set, a first chemical bond set, a first ring set, a first group set and a first molecule set;

[0011] The first atom set includes multiple first atoms; each of the first atom corresponds to an atomic object; the attribute data of the first atom at least includes a first atom identifier, a first atomic coordinate, a first element type, a first atomic mass, a first atomic charge, a first hydrogen bond donor type, a first weak hydrogen bond donor type, a first halogen bond donor type and a first molecule identifier; the first atom identifier is a 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 current atomic object in The atomic mass of the corresponding element on the periodic table of chemical elements; the first atomic charge is the atomic charge of the current atomic object; the first hydrogen bond donor type is the hydrogen bond donor / acceptor type corresponding to the current atomic object, including hydrogen bond donors, hydrogen bond acceptors and non-hydrogen bond donors; the first weak hydrogen bond donor type is the weak hydrogen bond donor / acceptor type corresponding to the current atomic object, including weak hydrogen bond donors, weak hydrogen bond acceptors and non-weak hydrogen bond donors; the first halogen bond donor type is the halogen bond donor / acceptor type corresponding to the current atomic object, including halogen bond donors, halogen bond acceptors and non-halogen bond donors; when the first molecule identifier is not empty, it is the unique identifier of the molecule where the current atomic object is located;

[0012] 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 attribute data of the first chemical bond includes at least a first chemical bond identifier and a second atom set; the first chemical bond identifier is a unique identifier of the current chemical bond object; the second atom set is composed of the first atom identifiers of two atom objects connected by the current chemical bond object;

[0013] The first ring set includes multiple first rings; each of the first rings corresponds to a ring object; the attribute data of the first rings at least includes a first ring identifier, a first ring type and a third atomic set; the first ring identifier is a unique identifier of the current ring object; the first ring type is a ring type of the current ring object, including at least a plurality of aliphatic ring types, a plurality of aromatic ring types, a plurality of heterocyclic ring types, a plurality of ternary ring types, a plurality of bridged ring types, a plurality of spiro ring types and a plurality of condensed ring types; the third atomic set is composed of the first atomic identifiers of all atomic objects on the current ring object;

[0014] The first group set includes multiple first groups; each of the first groups corresponds to a group object; the attribute data of the first group includes at least a first group identifier, a first ion type and a fourth atom set; the first group identifier is a unique identifier of the current group object; the first ion type is an anion / cation type of the current group object, including anion groups and cationic groups; the fourth atom set is composed of the first atom identifiers of all atom objects on the current group object;

[0015] The first molecule set includes multiple first molecules; each of the first molecules corresponds to a molecular object; the attribute data of the first molecules includes at least a first molecule identifier and a first molecule type; the first molecule identifier is a unique identifier of the current molecular object; the first molecule type is the molecular type of the current molecular object, including at least water molecules, multiple types of protein molecule types, multiple types of polysaccharide molecule types, multiple types of inorganic salt molecule types, multiple types of amino acid molecule types, multiple types of deoxyribonucleic acid molecule types, multiple types of ribonucleic acid molecule types and multiple types of peptide molecule types.

[0016] Preferably, the step of identifying whether the interaction relationship between the two compound components corresponding to the first group of element identifiers and the first screening type is established based on the first compound to obtain the corresponding interaction relationship identification result and feeding back the result to the current user specifically includes:

[0017] Step 31, when the first screening type is a hydrogen bond interaction type, identifying whether a hydrogen bond interaction relationship is established based on the first donor atom identifier and the first acceptor atom identifier of the first group of element identifiers to obtain a corresponding first identification result;

[0018] Wherein, the first recognition result includes establishment and failure;

[0019] Step 32, when the first screening type is a weak hydrogen bond interaction type, identifying whether a weak hydrogen bond interaction relationship is established based on the first donor atom identifier and the first acceptor atom identifier of the first group of element identifiers to obtain a corresponding second identification result;

[0020] Wherein, the second recognition result includes establishment and failure;

[0021] Step 33, when the first screening type is a halogen bond interaction type, identifying whether a halogen bond interaction relationship is established based on the first donor atom identifier and the first acceptor atom identifier of the first group of element identifiers to obtain a corresponding third identification result;

[0022] Wherein, the third recognition result includes establishment and failure;

[0023] Step 34, when the first screening type is a salt bridge interaction type, identifying whether a salt bridge interaction relationship is established based on the first cationic group identifier and the first anionic group identifier of the first group of element identifiers to obtain a corresponding fourth identification result;

[0024] Wherein, the fourth recognition result includes establishment and failure;

[0025] Step 35, when the first screening type is a π-stacking interaction type, identifying whether a π-stacking interaction relationship is established based on the first aromatic ring identifier and the second aromatic ring identifier of the first group of element identifiers, and identifying the stacking type when the relationship is confirmed to be established to obtain a corresponding fifth identification result;

[0026] Wherein, the fifth recognition result includes not established, F-type accumulation and T-type accumulation;

[0027] Step 36, when the first screening type is a cation-π interaction type, identifying whether a cation-π interaction relationship is established based on the second cationic group identifier and the third aromatic ring element identifier of the first group of element identifiers to obtain a corresponding sixth identification result;

[0028] Wherein, the sixth recognition result includes establishment and failure;

[0029] Step 37: Feedback the first, second, third, fourth, fifth or sixth recognition result obtained this time to the current user as the corresponding interaction relationship recognition result.

[0030] Furthermore, the identifying whether the hydrogen bond interaction relationship is established based on the first donor atom identification and the first acceptor atom identification of the first group of element identifications to obtain a corresponding first identification result specifically includes:

[0031] Step 41, recording the first atoms in the first atom set whose first atom identifiers match the first donor atom identifier and the first acceptor atom identifier respectively as corresponding first donor atoms and first acceptor atoms; and identifying whether the first donor atom or the first acceptor atom is empty, if so, setting the corresponding first identification result as not established and going to step 47, if not, going to step 42;

[0032] Step 42, identifying whether the first hydrogen bond donor type of the first donor atom is a hydrogen bond donor, if not, setting the corresponding first identification result as not established and going to step 47, if yes, going to step 43;

[0033] Step 43, identifying whether the first hydrogen bond donor type of the first acceptor atom is a hydrogen bond donor, if not, setting the corresponding first identification result as not established and going to step 47, if yes, going to step 44;

[0034] Step 44, identifying whether the first element type of the first donor atom and the first acceptor atom is neither sulfur element, if so, setting the corresponding current distance threshold to a preset first distance threshold, otherwise, setting the corresponding current distance threshold to a preset second distance threshold;

[0035] Wherein, the first distance threshold < the second distance threshold, and the units of the first and second distance thresholds are both angstroms;

[0036] Step 45, calculating the straight-line distance between atoms according to the first atomic coordinates of the first donor atom and the first acceptor atom to obtain a corresponding first spacing; and identifying whether the first spacing exceeds the corresponding current distance threshold, if so, setting the corresponding first identification result as not established and going to step 47, if not, going to step 46;

[0037] Step 46, identifying whether the first molecule types of the first molecules corresponding to the first molecular identifiers of the first donor atom and the first acceptor atom are both water molecules, and if so, setting the corresponding first identification result to be invalid, and if not, setting the corresponding first identification result to be valid;

[0038] Step 47, outputting the first recognition result obtained as the current hydrogen bond interaction relationship recognition result.

[0039] Furthermore, the identification of whether the weak hydrogen bond interaction relationship is established based on the first donor atom identification and the first acceptor atom identification of the first group of element identifications to obtain a corresponding second identification result specifically includes:

[0040] Step 51, record the first atoms in the first atom set whose first atom identifiers match the first donor atom identifier and the first acceptor atom identifier respectively as corresponding second donor atoms and second acceptor atoms; and identify whether the second donor atom or the second acceptor atom is empty, if so, set the corresponding second identification result as not established and go to step 57, if not, go to step 52;

[0041] Step 52, identifying whether the first weak hydrogen bond donor type of the second donor atom is a weak hydrogen bond donor, if not, setting the corresponding second identification result to be invalid and going to step 57, if yes, going to step 53;

[0042] Step 53, identifying whether the first weak hydrogen bond donor type of the second acceptor atom is a weak hydrogen bond donor, if not, setting the corresponding second identification result to be invalid and going to step 57, if yes, going to step 54;

[0043] Step 54, identifying whether the first element type of the second donor atom and the second acceptor atom is neither sulfur element, if so, setting the corresponding current distance threshold as the first distance threshold, otherwise, setting the corresponding current distance threshold as the second distance threshold;

[0044] Step 55, calculating the straight-line distance between atoms according to the first atomic coordinates of the second donor atom and the second acceptor atom to obtain a corresponding second spacing; and identifying whether the second spacing exceeds the corresponding current distance threshold, if so, setting the corresponding second identification result as not established and going to step 57, if not, going to step 56;

[0045] Step 56, identifying whether the first molecule types of the first molecules corresponding to the first molecule identifiers of the second donor atom and the second acceptor atom are both water molecules, and if so, setting the corresponding second identification result to be not established, and if not, setting the corresponding second identification result to be established;

[0046] Step 57, outputting the obtained second recognition result as the current weak hydrogen bond interaction relationship recognition result.

[0047] Furthermore, the identification of whether the halogen bond interaction relationship is established based on the first donor atom identification and the first acceptor atom identification of the first group of element identifications to obtain a corresponding third identification result specifically includes:

[0048] Step 61, recording the first atoms in the first atom set whose first atom identifiers match the first donor atom identifier and the first acceptor atom identifier respectively as corresponding third donor atoms and third acceptor atoms; and identifying whether the third donor atom or the third acceptor atom is empty, if so, setting the corresponding third identification result as not established and going to step 69, if not, going to step 62;

[0049] Step 62, identifying whether the first halogen bond donor type of the third donor atom is a halogen bond donor, if not, setting the corresponding third identification result as not established and going to step 69, if yes, going to step 63;

[0050] Step 63, identifying whether the first halogen bond donor type of the third acceptor atom is a halogen bond acceptor, if not, setting the corresponding third identification result as not established and going to step 69, if yes, going to step 64;

[0051] Step 64, record the first chemical bond in the second atom set in the first chemical bond set, in which the first atom identifier matches the first atom identifier of the third donor atom, as a corresponding first donor chemical bond; and record the first atom corresponding to another first atom identifier in the second atom set of each first donor chemical bond that does not match the first atom identifier of the third donor atom as a corresponding first donor bonding atom; and record the first donor bonding atoms of each first element type that is not hydrogen as a corresponding second donor bonding atom; and record the first chemical bond in the second atom set in the first chemical bond set, in which the first atom identifier matches the first atom identifier of the third acceptor atom, as a corresponding first acceptor chemical bond; and record the first atom corresponding to another first atom identifier in the second atom set of each first acceptor chemical bond that does not match the first atom identifier of the third acceptor atom as a corresponding first acceptor bonding atom; and record the first acceptor bonding atoms of each first element type that is not hydrogen as a corresponding second acceptor bonding atom;

[0052] Step 65, counting the total number of the second donor bonding atoms to obtain a corresponding first total number; and identifying whether the first total number is 1, if not, setting the corresponding third identification result to be invalid and going to step 69, if yes, going to step 66;

[0053] Step 66, mark the first atomic coordinate of the unique second donor bonding atom as the first coordinate, mark the first atomic coordinate of the third donor atom and the third acceptor atom as the corresponding second coordinate and third coordinate; and form a corresponding first straight line vector with the first and second coordinates; and form a corresponding second straight line vector with the second and third coordinates; and based on the cosine formula of the vector angle, calculate the vector angle between the first and second straight line vectors to obtain the corresponding first angle; and record the angle difference obtained by subtracting the first angle from 180° as the corresponding first angle difference; and identify whether the first angle difference is greater than a preset first angle threshold, if so, set the corresponding third identification result to be invalid and go to step 69, if not, go to step 67;

[0054] Step 67, counting the total number of bonding atoms of the second receptor to obtain a corresponding second total number; and identifying whether the second total number is 1, if not, setting the corresponding third identification result to be invalid and going to step 69, if yes, going to step 68;

[0055] Step 68, marking the first atomic coordinate of the only second receptor bonding atom as a fourth coordinate; and forming a corresponding third straight line vector from the fourth and third coordinates; and calculating the vector angle between the second and third straight line vectors based on the cosine formula of the vector angle to obtain a corresponding second angle; and recording the angle difference obtained by subtracting the second angle from 180° as the corresponding second angle difference; and identifying whether the second angle difference is greater than the first angle threshold, and if so, setting the corresponding third identification result as not established, and otherwise setting the corresponding third identification result as established;

[0056] Step 69, outputting the obtained third recognition result as the current halogen bond interaction relationship recognition result.

[0057] Furthermore, the identification of whether the salt bridge interaction relationship is established based on the first cationic group identifier and the first anionic group identifier of the first group of element identifiers to obtain a corresponding fourth identification result specifically includes:

[0058] Step 71, recording the first groups in the first group set whose first group identifiers match the first cationic group identifiers and the first anionic group identifiers respectively as corresponding first cationic groups and first anionic groups; and identifying whether the first cationic group or the first anionic group is empty, if so, setting the corresponding fourth identification result as not established and going to step 77, if not, going to step 72;

[0059] Step 72, identifying whether the first ion type of the first cationic group is a cationic group, if not, setting the corresponding fourth identification result to be invalid and going to step 77, if yes, going to step 73;

[0060] Step 73, identifying whether the first ion type of the first anion group is an anion group, if not, setting the corresponding fourth identification result to be invalid and going to step 77, if yes, going to step 74;

[0061] Step 74, forming a corresponding first group atom set from all the first atoms corresponding to the fourth atom set of the first cationic group, and forming a corresponding second group atom set from all the first atoms corresponding to the fourth atom set of the first anionic group;

[0062] Step 75, identifying the preset group center point type; if the group center point type is a centroid type, then based on the first atomic coordinates of all the first atoms of the first group atom set and the first atomic mass, the centroid coordinates of the corresponding group object are calculated as the corresponding first center coordinates, and based on the first atomic coordinates of all the first atoms of the second group atom set and the first atomic mass, the centroid coordinates of the corresponding group object are calculated as the corresponding second center coordinates; if the group center point type is a geometric center type, then based on the first atomic coordinates of all the first atoms of the first group atom set, the geometric center coordinates of the corresponding group object are calculated as the corresponding first center coordinates, and based on the first atomic coordinates of all the first atoms of the second group atom set, the geometric center coordinates of the corresponding group object are calculated as the corresponding second center coordinates;

[0063] Wherein, the group center point type includes centroid type and geometric center type;

[0064] Step 76, calculating the straight-line distance between the first and second center coordinates to obtain the corresponding first center distance; and taking the square value of the first center distance as the corresponding first distance square value; and identifying whether the first distance square value exceeds a preset first distance square threshold value, if so, setting the corresponding fourth recognition result to be not established, otherwise setting the corresponding fourth recognition result to be established;

[0065] Wherein, the unit of the first square spacing threshold is square angstrom;

[0066] Step 77, outputting the fourth identification result obtained as the current salt bridge interaction relationship identification result.

[0067] Further, the first aromatic ring identifier and the second aromatic ring identifier based on the first group of element identifiers identify whether the π-stacking interaction relationship is established and identify the stacking type when the relationship is confirmed to be established to obtain a corresponding fifth identification result, specifically including:

[0068] Step 81, record the first rings in the first ring set whose first ring identifiers match the first aromatic ring identifier and the second aromatic ring identifier respectively as the corresponding first target ring and second target ring; and identify whether the first or second target ring is empty, if so, set the corresponding fifth identification result to be invalid and go to step 89, if not, go to step 82;

[0069] Step 82, identifying whether the first ring type of the first target ring is an aromatic ring type, if not, setting the corresponding fifth recognition result to be invalid and going to step 89, if yes, going to step 83;

[0070] Step 83, identifying whether the first ring type of the second target ring is an aromatic ring type, if not, setting the corresponding fifth recognition result to be invalid and going to step 89, if yes, going to step 84;

[0071] Step 84, all the first atoms corresponding to the third atom set of the first target ring form a corresponding first ring atom set, and all the first atoms corresponding to the fourth atom set of the second target ring form a corresponding second ring atom set;

[0072] Step 85, identifying a preset ring center point type; if the ring center point type is a centroid type, the centroid coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the first ring atom set and the first atomic mass as the corresponding third center coordinates, and the centroid coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the second ring atom set and the first atomic mass as the corresponding fourth center coordinates; if the ring center point type is a geometric center type, the geometric center coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the first ring atom set as the corresponding third center coordinates, and the geometric center coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the second ring atom set as the corresponding fourth center coordinates;

[0073] Wherein, the ring center point type includes a centroid type and a geometric center type;

[0074] Step 86, calculating the straight-line distance between the third and fourth center coordinates to obtain the corresponding second center distance; and identifying whether the second center distance exceeds the preset first ring distance threshold, if so, setting the corresponding fifth recognition result as not established and going to step 89, if not, going to step 87;

[0075] Wherein, the unit of the first ring spacing threshold is angstrom;

[0076] Step 87, taking the first or second target ring as the corresponding current target ring; taking the first or second ring atom set corresponding to the current target ring as the corresponding current ring atom set; and forming a corresponding current ring atom coordinate set from the first atomic coordinates of all the first atoms in the current ring atom set; and counting the total number of atomic coordinates of the current ring atom coordinate set to obtain the corresponding total number of coordinates N; and expressing the current ring atom coordinate set as the current ring atom coordinate set {(x i ,y i ,z i)}, 1≤atomic coordinate index i≤N, each (x i ,y i ,z i ) corresponds to one of the first atomic coordinates; and according to the least squares fitting algorithm, according to the current ring atomic coordinate set {(x i ,y i ,z i )} Solve the normal vector of the fitted plane corresponding to the current target ring to obtain the corresponding current normal vector; and use the current normal vector corresponding to the first target ring as the corresponding first normal vector, and the current normal vector corresponding to the second target ring as the corresponding second normal vector;

[0077] Wherein, the least squares fitting algorithm is used according to the current ring atom coordinate set {(x i ,y i ,z i )} The process of solving the normal vector of the fitted plane corresponding to the current target ring to obtain the corresponding current normal vector is as follows: The objective function of the least squares fitting algorithm is set to: A, B, C, and D are the plane parameters to be solved of the fitting plane corresponding to the current target ring; and based on the singular value decomposition method, the optimal solutions of the four plane parameters A, B, C, and D to be solved of the objective function are solved to obtain the corresponding four optimal solutions A * , B * , C * , D * ; and the three best solutions A * , B * , C * The normal vector (A * ,B * ,C * ) as the corresponding current normal vector;

[0078] Step 88, based on the cosine formula of the vector angle, the vector angle between the first and second normal vectors is calculated to obtain a corresponding third angle; and the third angle is identified; if the third angle is less than or equal to the preset second angle threshold or greater than or equal to the preset fifth angle threshold, the corresponding fifth identification result is set to F-type stacking; if the third angle is greater than or equal to the preset third angle threshold and less than or equal to the preset fourth angle threshold, the corresponding fifth identification result is set to T-type stacking; if the third angle is greater than the second angle threshold and less than the third angle threshold, the corresponding fifth identification result is set to be invalid; if the third angle is greater than the fourth angle threshold and less than the fifth angle threshold, the corresponding fifth identification result is set to be invalid;

[0079] Wherein, the second angle threshold < the third angle threshold < the fourth angle threshold < the fifth angle threshold;

[0080] Step 89, outputting the fifth recognition result obtained as the current π-stacking interaction relationship recognition result.

[0081] Further, the identification of whether the cation-π interaction relationship is established based on the second cationic group identification and the third aromatic ring element identification of the first group of element identifications to obtain a corresponding sixth identification result specifically includes:

[0082] Step 91, record the first group in the first group set whose first group identifier matches the second cationic group identifier as the corresponding second cationic group; record the first ring in the first ring set whose first ring identifier matches the third aromatic ring element identifier as the corresponding third target ring; and identify whether the second cationic group or the third target ring is empty, if so, set the corresponding sixth identification result to be invalid and go to step 99, if not, go to step 92;

[0083] Step 92, identifying whether the first ion type of the second cationic group is a cationic group, if not, setting the corresponding sixth identification result to be invalid and going to step 99, if yes, going to step 93;

[0084] Step 93, identifying whether the first ring type of the third target ring is an aromatic ring type, if not, setting the corresponding sixth recognition result to be invalid and going to step 99, if yes, going to step 94;

[0085] Step 94, forming a corresponding third group atom set from all the first atoms corresponding to the fourth atom set of the second cationic group; and forming a corresponding third ring atom set from all the first atoms corresponding to the third atom set of the third target ring;

[0086] Step 95, identifying the preset group center point type; if the group center point type is a centroid type, then based on the first atomic coordinates of all the first atoms of the third group atom set and the first atomic mass, the centroid coordinates of the corresponding group object are calculated as the corresponding fifth center coordinates; if the group center point type is a geometric center type, then based on the first atomic coordinates of all the first atoms of the third group atom set, the geometric center coordinates of the corresponding group object are calculated as the corresponding fifth center coordinates;

[0087] Step 96, identifying a preset ring center point type; if the ring center point type is a mass center type, calculating the mass center coordinates of the corresponding ring object based on the first atomic coordinates of all the first atoms in the third ring atom set and the first atomic mass as the corresponding sixth center coordinates; if the ring center point type is a geometric center type, calculating the geometric center coordinates of the corresponding ring object based on the first atomic coordinates of all the first atoms in the third ring atom set as the corresponding sixth center coordinates;

[0088] Step 97, taking the third target ring and the corresponding third ring atom set as the corresponding current target ring and current ring atom set; and forming the corresponding current ring atom coordinate set from the first atomic coordinates of all the first atoms in the current ring atom set; and counting the total number of atomic coordinates of the current ring atom coordinate set to obtain the corresponding total number of coordinates N; and expressing the current ring atom coordinate set as the current ring atom coordinate set {(x i ,y i ,z i )}, 1≤atomic coordinate index i≤N, each (x i ,y i ,z i ) corresponds to one of the first atomic coordinates; and according to the least squares fitting algorithm, according to the current ring atomic coordinate set {(x i ,y i ,z i )} Solve the normal vector of the fitted plane corresponding to the current target ring to obtain the corresponding current normal vector; and use the obtained current normal vector as the corresponding third normal vector;

[0089] Step 98, forming a corresponding fourth straight line vector from the fifth and sixth center coordinates; and calculating the projection length of the fourth straight line vector on the third normal vector to obtain a corresponding first projection length; and identifying whether the first projection length is less than a preset first length threshold, if so, setting the corresponding sixth recognition result to be not established, and otherwise setting the corresponding sixth recognition result to be established;

[0090] Wherein, the unit of the first length threshold is angstrom;

[0091] Step 99, outputting the obtained sixth recognition result as the recognition result of the cation-π interaction relationship this time.

[0092] A second aspect of the embodiments of the present invention provides a device for implementing the method for identifying the interaction between the constituent elements of a compound as described in the first aspect, the device comprising: a compound file receiving module, a query information receiving module and an interaction relationship identification module;

[0093] The compound file receiving module is used to receive the compound structure file input by the user as the corresponding first compound and save it;

[0094] The query information receiving module is used to receive the interaction screening type input by the user and the corresponding two different types of component element identifiers as the corresponding first screening type and the first group of element identifiers; the first screening type includes at least six interaction types, namely hydrogen bond interaction type, weak hydrogen bond interaction type, halogen bond interaction type, salt bridge interaction type, π-stacking interaction type and cation-π interaction type; when the first screening type is hydrogen bond interaction type, weak hydrogen bond interaction type or halogen bond interaction type, the first group of element identifiers consists of a first donor atom identifier and a first acceptor atom identifier; when the first screening type is a salt bridge interaction type, the first group of element identifiers consists of a first cationic group identifier and a first anionic group identifier; when the first screening type is a π-stacking interaction type, the first group of element identifiers consists of a first aromatic ring identifier and a second aromatic ring identifier; when the first screening type is a cation-π interaction type, the first group of element identifiers consists of a second cationic group identifier and a third aromatic ring element identifier;

[0095] The interaction relationship identification module is used to identify whether the interaction relationship corresponding to the first screening type exists between the two compound components corresponding to the first group of element identifiers of the first compound, obtain the corresponding interaction relationship identification result and feedback it to the current user.

[0096] A third aspect of an embodiment of the present invention provides an electronic device, including: a memory, a processor, and a transceiver;

[0097] 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;

[0098] The transceiver is coupled to the processor, and the processor controls the transceiver to send and receive messages.

[0099] 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.

[0100] The embodiment of the present invention provides a method, device, electronic device and computer-readable storage medium for identifying the interaction between the components of a compound. As can be seen from the above content, the embodiment of the present invention saves a compound structure file after receiving it from the user, and uses the latest saved compound structure file as reference information for subsequent analysis; and uses an interaction screening type and two corresponding different types of component element identifiers input by subsequent users each time as the corresponding first screening type and first group of element identifiers, and uses the latest saved compound structure file as a reference to identify whether the interaction relationship between the two compound components corresponding to the first group of element identifiers and the first screening type is established to obtain the corresponding interaction relationship identification result and feedback to the current user. The embodiment of the present invention provides a general two-to-two element relationship identification scheme. The technical scheme based on the embodiment of the present invention can provide a friendly basic identification tool for scientific research / teaching workers who are new to the field of materials / biochemistry, 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

[0101] Figure 1 A schematic diagram of a method for identifying interactions between constituent elements of a compound provided in Example 1 of the present invention;

[0102] Figure 2 A module structure diagram of a device for identifying interactions between constituent elements of a compound provided in Example 2 of the present invention;

[0103] Figure 3 A schematic diagram of the structure of an electronic device provided in Embodiment 3 of the present invention. DETAILED DESCRIPTION

[0104] 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.

[0105] Embodiment 1 of the present invention provides a method for identifying the interaction between the components of a compound, such as Figure 1 As shown in the schematic diagram of a method for identifying the interaction between the constituent elements of a compound provided in Example 1 of the present invention, the method mainly comprises the following steps:

[0106] Step 1: receiving a compound structure file input by a user as the corresponding first compound and saving it.

[0107] Here, the embodiment of the present invention saves each compound structure file input by the user when it is received, and uses the latest saved compound structure file, ie, the first compound, as reference information for subsequent analysis.

[0108] The compound structure file of the embodiment of the present invention, i.e., the file content of the first compound, includes: a first atom set, a first chemical bond set, a first ring set, a first group set, and a first molecule set; wherein:

[0109] 1) The first atom set includes a plurality of first atoms; each first atom corresponds to an atomic object; the attribute data of the first atom includes a first atom identifier, a first atom coordinate, a first element type, a first atomic mass, a first atomic charge, a first hydrogen bond donor type, a first weak hydrogen bond donor type, a first halogen bond donor type, a first ring identifier, a first group identifier, and a first molecule identifier;

[0110] The first atomic identifier is the unique identifier of the current atomic object;

[0111] First atomic coordinates The three-dimensional coordinates of the current atomic object;

[0112] 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;

[0113] The first atomic mass is the atomic mass of the element corresponding to the current atomic object on the periodic table of chemical elements;

[0114] The first atomic charge is the atomic charge of the current atomic object;

[0115] The first hydrogen bond donor / acceptor type is the hydrogen bond donor / acceptor type corresponding to the current atomic object, including hydrogen bond donors, hydrogen bond acceptors and non-hydrogen bond donors;

[0116] The first weak hydrogen bond donor / acceptor type is the weak hydrogen bond donor / acceptor type corresponding to the current atomic object, including weak hydrogen bond donors, weak hydrogen bond acceptors and non-weak hydrogen bond donors;

[0117] The first halogen bond donor / acceptor type is the halogen bond donor / acceptor type corresponding to the current atomic object, including halogen bond donors, halogen bond acceptors and non-halogen bond donors;

[0118] When the first ring identifier is not empty, it is the unique identifier of the ring object where the current atomic object is located;

[0119] When the first group identifier is not empty, it is the unique identifier of the group object where the current atomic object is located;

[0120] When the first molecule identifier is not empty, it is the unique identifier of the molecule where the current atomic object is located;

[0121] 2) the first chemical bond set includes a plurality of first chemical bonds; each first chemical bond corresponds to a chemical bond object; the attribute data of the first chemical bond includes a first chemical bond identifier, a first chemical bond type and a second atom set;

[0122] The first chemical bond identifier is a unique identifier of the current chemical bond object;

[0123] The first chemical bond type is the bonding type of the current chemical bond object, which at least includes ionic bond, metallic bond, polar covalent bond, nonpolar covalent bond and coordination bond;

[0124] The second atom set consists of the first atom identifiers of the two atom objects connected by the current chemical bond object;

[0125] 3) The first ring set includes a plurality of first rings; each first ring corresponds to a ring object; the attribute data of the first ring includes a first ring identifier, a first ring type and a third atomic set;

[0126] The first ring identifier is the unique identifier of the current ring object;

[0127] The first ring type is the ring type of the current ring object, including at least a plurality of aliphatic ring types, a plurality of aromatic ring types, a plurality of heterocyclic ring types, a plurality of three-membered ring types, a plurality of bridged ring types, a plurality of spiro ring types and a plurality of condensed ring types;

[0128] The third atom set is composed of the first atom identifiers of all the atom objects on the current ring object;

[0129] 4) The first group set includes a plurality of first groups; each first group corresponds to a group object; the attribute data of the first group includes a first group identifier, a first group type, a first ion type and a fourth atom set;

[0130] The first group identifier is the unique identifier of the current group object;

[0131] The first group type is the group type of the current group object, which at least includes multiple types of alkyl groups, multiple types of alkenyl groups, multiple types of alkynyl groups, multiple types of halogenated groups, multiple types of nitro groups, and multiple types of sulfonic acid groups;

[0132] The first ion type is the anion / cation type of the current group object, including anion groups and cationic groups;

[0133] The fourth atom set consists of the first atom identifiers of all atom objects on the current group object;

[0134] 5) The first molecule set includes a plurality of first molecules; each first molecule corresponds to a molecule object; the attribute data of the first molecule includes a first molecule identifier, a first molecule type and a fifth atom set;

[0135] The first molecule identifier is the unique identifier of the current molecule object;

[0136] The first molecule type is the molecule type of the current molecule object, including at least water molecules, multiple types of protein molecule types, multiple types of polysaccharide molecule types, multiple types of inorganic salt molecule types, multiple types of amino acid molecule types, multiple types of deoxyribonucleic acid molecule types, multiple types of ribonucleic acid molecule types and multiple types of peptide molecule types;

[0137] The fifth atom set consists of first atom identifiers of all atom objects on the current molecule object.

[0138] Step 2: receiving the interaction screening type input by the user and corresponding two different types of component element identifiers as the corresponding first screening type and first group of element identifiers.

[0139] Here, the first screening type of the embodiment of the present invention includes at least six interaction types, namely: hydrogen bond interaction type, weak hydrogen bond interaction type, halogen bond interaction type, salt bridge interaction type, π-stacking interaction type and cation-π interaction type; the first group of element identifiers corresponds to the specific type of the first screening type: 1) when the first screening type is a hydrogen bond interaction type, a weak hydrogen bond interaction type or a halogen bond interaction type, the first group of element identifiers consists of a first donor atom identifier and a first acceptor atom identifier; 2) when the first screening type is a salt bridge interaction type, the first group of element identifiers consists of a first cationic group identifier and a first anionic group identifier; 3) when the first screening type is a π-stacking interaction type, the first group of element identifiers consists of a first aromatic ring identifier and a second aromatic ring identifier; 4) when the first screening type is a cation-π interaction type, the first group of element identifiers consists of a second cationic group identifier and a third aromatic ring element identifier.

[0140] Step 3, identifying whether the interaction relationship between the two compound components corresponding to the first group of element identifiers of the first compound pair and the first screening type is established, obtaining a corresponding interaction relationship identification result and feeding back to the current user;

[0141] Specifically, it includes: step 31, when the first screening type is a hydrogen bond interaction type, identifying whether the hydrogen bond interaction relationship is established based on the first donor atom identifier and the first acceptor atom identifier of the first group of element identifiers to obtain a corresponding first identification result;

[0142] The first recognition result includes establishment and failure;

[0143] Specifically, the process comprises: step 311, recording the first atom whose first atom identifier in the first atom set matches the first donor atom identifier and the first acceptor atom identifier respectively as the corresponding first donor atom and the first acceptor atom; and identifying whether the first donor atom or the first acceptor atom is empty, if so, setting the corresponding first identification result as not established and going to step 317, if not, going to step 312;

[0144] Step 312, identifying whether the first hydrogen bond donor type of the first donor atom is a hydrogen bond donor, if not, setting the corresponding first identification result to be invalid and going to step 317, if yes, going to step 313;

[0145] Step 313, identifying whether the first hydrogen bond donor type of the first acceptor atom is a hydrogen bond donor, if not, setting the corresponding first identification result to be invalid and going to step 317, if yes, going to step 314;

[0146] Step 314, identifying whether the first element type of the first donor atom and the first acceptor atom is neither sulfur element, if so, setting the corresponding current distance threshold to the preset first distance threshold, otherwise, setting the corresponding current distance threshold to the preset second distance threshold;

[0147] Here, the first and second distance thresholds are two preset threshold parameters, both in angstroms, and the first distance threshold is less than the second distance threshold; under normal circumstances, the first distance threshold is set to 3.5 angstroms by default, and the second distance threshold is set to 4.1 angstroms by default. Of course, the first and second distance thresholds can also be customized based on actual application requirements, but the relative relationship between the two should be retained;

[0148] Step 315, calculating the straight-line distance between atoms according to the first atomic coordinates of the first donor atom and the first acceptor atom to obtain a corresponding first spacing; and identifying whether the first spacing exceeds the corresponding current distance threshold, if so, setting the corresponding first identification result as not established and going to step 317, if not, going to step 316;

[0149] Step 316, identifying whether the first molecule types corresponding to the first local molecular identifiers of the first donor atom and the first acceptor atom are both water molecules, if so, setting the corresponding first identification result to be not established, otherwise, setting the corresponding first identification result to be established;

[0150] Step 317, outputting the obtained first recognition result as the current hydrogen bond interaction relationship recognition result;

[0151] Step 32, when the first screening type is a weak hydrogen bond interaction type, identifying whether a weak hydrogen bond interaction relationship is established based on the first donor atom identification and the first acceptor atom identification of the first group of element identifications to obtain a corresponding second identification result;

[0152] The second recognition result includes establishment and failure;

[0153] Specifically, it includes: step 321, recording the first atom whose first atom identifier in the first atom set matches the first donor atom identifier and the first acceptor atom identifier respectively as the corresponding second donor atom and the second acceptor atom; and identifying whether the second donor atom or the second acceptor atom is empty, if so, setting the corresponding second identification result as not established and turning to step 327, if not, turning to step 322;

[0154] Step 322, identifying whether the first weak hydrogen bond donor type of the second donor atom is a weak hydrogen bond donor, if not, setting the corresponding second identification result to be invalid and going to step 327, if yes, going to step 323;

[0155] Step 323, identifying whether the first weak hydrogen bond donor type of the second acceptor atom is a weak hydrogen bond donor, if not, setting the corresponding second identification result to be invalid and going to step 327, if yes, going to step 324;

[0156] Step 324, identifying whether the first element type of the second donor atom and the first acceptor atom is neither sulfur, if yes, setting the corresponding current distance threshold as the first distance threshold, otherwise, setting the corresponding current distance threshold as the second distance threshold;

[0157] Step 325, calculating the straight-line distance between the atoms according to the first atomic coordinates of the second donor atom and the second acceptor atom to obtain a corresponding second spacing; and identifying whether the second spacing exceeds the corresponding current distance threshold, if so, setting the corresponding second identification result as not established and going to step 327, if not, going to step 326;

[0158] Step 326, identifying whether the first molecule types corresponding to the first molecular identifiers of the second donor atom and the second acceptor atom are both water molecules, if so, setting the corresponding second identification result to be not established, otherwise, setting the corresponding second identification result to be established;

[0159] Step 327, outputting the obtained second recognition result as the recognition result of the weak hydrogen bond interaction relationship this time;

[0160] Step 33, when the first screening type is a halogen bond interaction type, identifying whether the halogen bond interaction relationship is established based on the first donor atom identifier and the first acceptor atom identifier of the first group of element identifiers to obtain a corresponding third identification result;

[0161] The third recognition result includes establishment and failure;

[0162] Specifically, the process comprises: step 331, recording the first atom whose first atom identifier in the first atom set matches the first donor atom identifier and the first acceptor atom identifier respectively as the corresponding third donor atom and third acceptor atom; and identifying whether the third donor atom or the third acceptor atom is empty, if so, setting the corresponding third identification result as not established and going to step 339, if not, going to step 332;

[0163] Step 332, identifying whether the first halogen bond donor type of the third donor atom is a halogen bond donor, if not, setting the corresponding third identification result to be invalid and going to step 339, if yes, going to step 333;

[0164] Step 333, identifying whether the first halogen bond donor type of the third acceptor atom is a halogen bond acceptor, if not, setting the corresponding third identification result to not hold and going to step 339, if yes, going to step 334;

[0165] Step 334, record the first chemical bond in the second atom set in the first chemical bond set that has a first atom identifier that matches the first atom identifier of the third donor atom as the corresponding first donor chemical bond; and record the first atom corresponding to another first atom identifier that does not match the first atom identifier of the third donor atom in the second atom set of each first donor chemical bond as the corresponding first donor bonding atom; and record each first donor bonding atom whose first element type is not the hydrogen element as the corresponding second donor bonding atom; and record the first chemical bond in the second atom set in the first chemical bond set that has a first atom identifier that matches the first atom identifier of the third acceptor atom as the corresponding first acceptor chemical bond; and record the first atom corresponding to another first atom identifier that does not match the first atom identifier of the third acceptor atom in the second atom set of each first acceptor chemical bond as the corresponding first acceptor bonding atom; and record each first acceptor bonding atom whose first element type is not the hydrogen element as the corresponding second acceptor bonding atom;

[0166] Step 335, counting the total number of bonding atoms of the second donor to obtain a corresponding first total number; and identifying whether the first total number is 1, if not, setting the corresponding third identification result to not hold and going to step 339, if yes, going to step 336;

[0167] Step 336, mark the first atomic coordinate of the only second donor bonding atom as the first coordinate, mark the first atomic coordinates of the third donor atom and the third acceptor atom as the corresponding second coordinate and third coordinate; and form a corresponding first straight line vector from the first and second coordinates; and form a corresponding second straight line vector from the second and third coordinates; and based on the cosine formula of the vector angle, calculate the vector angle between the first and second straight line vectors to obtain the corresponding first angle; and record the angle difference obtained by subtracting the first angle from 180° as the corresponding first angle difference; and identify whether the first angle difference is greater than a preset first angle threshold, if so, set the corresponding third identification result to be not established and go to step 339, if not, go to step 337;

[0168] Here, the first angle of the embodiment of the present invention is actually the bonding angle between the non-hydrogen atom-donor atom-acceptor atom; the first angle threshold is a preset threshold parameter, which can be customized based on actual application requirements. Under normal circumstances, the first angle threshold is set to 60° by default;

[0169] Step 337, counting the total number of the second receptor bonding atoms to obtain a corresponding second total number; and identifying whether the second total number is 1, if not, setting the corresponding third identification result to not hold and going to step 339, if yes, going to step 338;

[0170] Step 338, mark the first atomic coordinate of the only second receptor bonding atom as the fourth coordinate; and form a corresponding third straight line vector from the fourth and third coordinates; and calculate the vector angle between the second and third straight line vectors based on the cosine formula of the vector angle to obtain the corresponding second angle; and record the angle difference obtained by subtracting the second angle from 180° as the corresponding second angle difference; and identify whether the second angle difference is greater than the first angle threshold, and if so, set the corresponding third identification result to be not established, and if not, set the corresponding third identification result to be established;

[0171] Here, the second angle of the embodiment of the present invention is actually the bonding angle between the donor atom, the acceptor atom and the non-hydrogen atom;

[0172] Step 339, outputting the obtained third recognition result as the current halogen bond interaction relationship recognition result;

[0173] Step 34, when the first screening type is a salt bridge interaction type, identifying whether the salt bridge interaction relationship is established based on the first cationic group identifier and the first anionic group identifier of the first group of element identifiers to obtain a corresponding fourth identification result;

[0174] The fourth recognition result includes establishment and failure;

[0175] Specifically, it includes: step 341, recording the first group in the first group set whose first group identifier matches the first cationic group identifier and the first anionic group identifier respectively as the corresponding first cationic group and first anionic group; and identifying whether the first cationic group or the first anionic group is empty, if so, setting the corresponding fourth identification result as not established and turning to step 347, if not, turning to step 342;

[0176] Step 342, identifying whether the first ion type of the first cationic group is a cationic group, if not, setting the corresponding fourth identification result to not hold and going to step 347, if yes, going to step 343;

[0177] Step 343, identifying whether the first ion type of the first anion group is an anion group, if not, setting the corresponding fourth identification result to not hold and going to step 347, if yes, going to step 344;

[0178] Step 344, all first atoms corresponding to the fourth atom set of the first cationic group form a corresponding first group atom set, and all first atoms corresponding to the fourth atom set of the first anionic group form a corresponding second group atom set;

[0179] Step 345, identifying the preset group center point type; if the group center point type is a centroid type, the centroid coordinates of the corresponding group object are calculated based on the first atomic coordinates and the first atomic mass of all the first atoms of the first group atom set as the corresponding first center coordinates, and the centroid coordinates of the corresponding group object are calculated based on the first atomic coordinates and the first atomic mass of all the first atoms of the second group atom set as the corresponding second center coordinates; if the group center point type is a geometric center type, the geometric center coordinates of the corresponding group object are calculated based on the first atomic coordinates of all the first atoms of the first group atom set as the corresponding first center coordinates, and the geometric center coordinates of the corresponding group object are calculated based on the first atomic coordinates of all the first atoms of the second group atom set as the corresponding second center coordinates;

[0180] Among them, the group center point types include centroid type and geometric center type;

[0181] Step 346, calculating the straight-line distance between the first and second center coordinates to obtain the corresponding first center distance; and using the square value of the first center distance as the corresponding first distance square value; and identifying whether the first distance square value exceeds a preset first distance square threshold value, if so, setting the corresponding fourth recognition result to be not established, and if not, setting the corresponding fourth recognition result to be established;

[0182] The first square spacing threshold in the embodiment of the present invention is a preset threshold parameter, and the unit is square angstroms. The first square spacing threshold can be customized based on actual application requirements. Under normal circumstances, the first square spacing threshold is set to 25 square angstroms by default.

[0183] Step 347, outputting the fourth identification result obtained as the current salt bridge interaction relationship identification result;

[0184] Step 35, when the first screening type is a π-stacking interaction type, identifying whether the π-stacking interaction relationship is established based on the first aromatic ring identifier and the second aromatic ring identifier of the first group of elements, and identifying the stacking type when the relationship is confirmed to be established to obtain a corresponding fifth identification result;

[0185] Among them, the fifth recognition results include invalid, F-type accumulation and T-type accumulation;

[0186] Specifically, it includes: step 351, recording the first ring whose first ring identifier in the first ring set matches the first aromatic ring identifier and the second aromatic ring identifier respectively as the corresponding first target ring and second target ring; and identifying whether the first or second target ring is empty, if so, setting the corresponding fifth identification result as not established and turning to step 359, if not, turning to step 352;

[0187] Step 352, identifying whether the first ring type of the first target ring is an aromatic ring type, if not, setting the corresponding fifth recognition result to not hold and going to step 359, if yes, going to step 353;

[0188] Step 353, identifying whether the first ring type of the second target ring is an aromatic ring type, if not, setting the corresponding fifth identification result to not hold and going to step 359, if yes, going to step 354;

[0189] Step 354, all first atoms corresponding to the third atom set of the first target ring form a corresponding first ring atom set, and all first atoms corresponding to the fourth atom set of the second target ring form a corresponding second ring atom set;

[0190] Step 355, identifying the preset ring center type; if the ring center type is a centroid type, the centroid coordinates of the corresponding ring object are calculated based on the first atomic coordinates and the first atomic mass of all the first atoms of the first ring atom set as the corresponding third center coordinates, and the centroid coordinates of the corresponding ring object are calculated based on the first atomic coordinates and the first atomic mass of all the first atoms of the second ring atom set as the corresponding fourth center coordinates; if the ring center type is a geometric center type, the geometric center coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the first ring atom set as the corresponding third center coordinates, and the geometric center coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the second ring atom set as the corresponding fourth center coordinates;

[0191] Among them, the ring center point types include centroid type and geometric center type;

[0192] Step 356, calculating the straight-line distance between the third and fourth center coordinates to obtain the corresponding second center distance; and identifying whether the second center distance exceeds the preset first ring distance threshold, if so, setting the corresponding fifth recognition result to not hold and going to step 359, if not, going to step 357;

[0193] Here, the first ring spacing threshold is a preset threshold parameter in angstroms, which can be customized based on application requirements;

[0194] Step 357, taking the first or second target ring as the corresponding current target ring; taking the first or second ring atom set corresponding to the current target ring as the corresponding current ring atom set; and forming the corresponding current ring atom coordinate set from the first atomic coordinates of all the first atoms in the current ring atom set; and counting the total number of atomic coordinates of the current ring atom coordinate set to obtain the corresponding total number of coordinates N; and expressing the current ring atom coordinate set as the current ring atom coordinate set {(x i ,y i ,z i )}, 1≤atomic coordinate index i≤N, each (x i ,y i ,z i ) corresponds to a first atomic coordinate; and according to the least squares fitting algorithm, according to the current ring atomic coordinate set {(x i ,y i ,z i )} Solve the normal vector of the fitted plane corresponding to the current target ring to obtain the corresponding current normal vector; and use the current normal vector corresponding to the first target ring as the corresponding first normal vector, and the current normal vector corresponding to the second target ring as the corresponding second normal vector;

[0195] Here, the least squares fitting algorithm is used in the current step and other steps according to the current ring atom coordinate set {(x i ,y i ,z i )} The process of solving the normal vector of the fitted plane corresponding to the current target ring to obtain the corresponding current normal vector is:

[0196] Step A1, setting the objective function of the least squares fitting algorithm to:

[0197]

[0198] Among them, A, B, C, and D are the plane parameters to be solved of the fitting plane corresponding to the current target ring;

[0199] Step A2, based on the singular value decomposition (SVD) method, the optimal solutions of the four plane parameters A, B, C, and D to be solved of the objective function are solved to obtain the corresponding four optimal solutions A * , B * , C * , D * ;

[0200] Step A3, from the four optimal solutions A * , B * , C * , D * The three optimal solutions A * , B * , C * The normal vector (A * ,B * ,C * ) as the corresponding current normal vector;

[0201] Step 358, based on the cosine formula of the vector angle, the vector angle between the first and second normal vectors is calculated to obtain the corresponding third angle; and the third angle is identified; if the third angle is less than or equal to the preset second angle threshold or greater than or equal to the preset fifth angle threshold, the corresponding fifth identification result is set to F-type stacking; if the third angle is greater than or equal to the preset third angle threshold and less than or equal to the preset fourth angle threshold, the corresponding fifth identification result is set to T-type stacking; if the third angle is greater than the second angle threshold and less than the third angle threshold, the corresponding fifth identification result is set to be invalid; if the third angle is greater than the fourth angle threshold and less than the fifth angle threshold, the corresponding fifth identification result is set to be invalid;

[0202] Here, the second, third, fourth, and fifth angle thresholds of the embodiment of the present invention are four preset threshold parameters, which can be customized based on application requirements, but the size relationship between the four must be: second angle threshold < third angle threshold < fourth angle threshold < fifth angle threshold; under normal circumstances, the second angle threshold is set to 30° by default, the third angle threshold is set to 60° by default, the fourth angle threshold is set to 120° by default, and the fifth angle threshold is set to 150° by default;

[0203] Step 359, outputting the obtained fifth recognition result as the current π-stacking interaction relationship recognition result;

[0204] Step 36, when the first screening type is a cation-π interaction type, identifying whether the cation-π interaction relationship is established based on the second cation group identifier and the third aromatic ring element identifier of the first group of element identifiers to obtain a corresponding sixth identification result;

[0205] The sixth recognition result includes "yes" and "no";

[0206] Specifically, it includes: step 361, recording the first group in the first group set whose first group identifier matches the second cationic group identifier as the corresponding second cationic group; recording the first ring in the first ring set whose first ring identifier matches the third aromatic ring element identifier as the corresponding third target ring; and identifying whether the second cationic group or the third target ring is empty, if so, setting the corresponding sixth identification result as not established and going to step 369, if not, going to step 362;

[0207] Step 362, identifying whether the first ion type of the second cationic group is a cationic group, if not, setting the corresponding sixth identification result to not hold and going to step 369, if yes, going to step 363;

[0208] Step 363, identifying whether the first ring type of the third target ring is an aromatic ring type, if not, setting the corresponding sixth identification result to not hold and going to step 369, if yes, going to step 364;

[0209] Step 364, forming a corresponding third group atom set from all first atoms corresponding to the fourth atom set of the second cationic group; and forming a corresponding third ring atom set from all first atoms corresponding to the third atom set of the third target ring;

[0210] Step 365, identifying the group center type; if the group center type is a mass center type, the mass center coordinates of the corresponding group object are calculated based on the first atomic coordinates and the first atomic mass of all the first atoms of the third group atom set as the corresponding fifth center coordinates; if the group center type is a geometric center type, the geometric center coordinates of the corresponding group object are calculated based on the first atomic coordinates of all the first atoms of the third group atom set as the corresponding fifth center coordinates;

[0211] Step 366, identifying the type of the ring center point; if the type of the ring center point is a mass center type, the mass center coordinates of the corresponding ring object are calculated based on the first atomic coordinates and the first atomic mass of all the first atoms of the third ring atom set as the corresponding sixth center coordinates; if the type of the ring center point is a geometric center type, the geometric center coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the third ring atom set as the corresponding sixth center coordinates;

[0212] Step 367, taking the third target ring and the corresponding third ring atom set as the corresponding current target ring and current ring atom set; and forming the corresponding current ring atom coordinate set from the first atomic coordinates of all the first atoms in the current ring atom set; and counting the total number of atomic coordinates of the current ring atom coordinate set to obtain the corresponding total number of coordinates N; and expressing the current ring atom coordinate set as the current ring atom coordinate set {(x i ,y i ,z i )}, 1≤atomic coordinate index i≤N, each (x i ,y i ,z i ) corresponds to a first atomic coordinate; and according to the least squares fitting algorithm, according to the current ring atomic coordinate set {(x i ,y i ,z i )} Solve the normal vector of the fitted plane corresponding to the current target ring to obtain the corresponding current normal vector; and use the obtained current normal vector as the corresponding third normal vector;

[0213] Step 368, forming a corresponding fourth straight line vector from the fifth and sixth center coordinates; and calculating the projection length of the fourth straight line vector on the third normal vector to obtain a corresponding first projection length; and identifying whether the first projection length is less than a preset first length threshold, if so, setting the corresponding sixth recognition result to be not established, and if not, setting the corresponding sixth recognition result to be established;

[0214] Here, the first length threshold is a preset threshold parameter, the unit of which is angstrom, and the first length threshold can be customized based on application requirements; in general, the first length threshold is set to 2 angstroms by default;

[0215] Step 369, outputting the obtained sixth recognition result as the recognition result of the cation-π interaction relationship this time;

[0216] Step 37: Feedback the first, second, third, fourth, fifth or sixth recognition result obtained this time to the current user as the corresponding interaction relationship recognition result.

[0217] Figure 2 A module structure diagram of a device for identifying interactions between constituent elements of a compound provided in the second embodiment of the present invention, the device is a terminal device or server that implements the aforementioned method embodiment, or can 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 compound file receiving module 201, a query information receiving module 202 and an interaction relationship identification module 203.

[0218] The compound file receiving module 201 is used to receive and save the compound structure file input by the user as the corresponding first compound.

[0219] The query information receiving module 202 is used to receive the interaction screening type input by the user and the corresponding two different types of component element identifiers as the corresponding first screening type and the first group of element identifiers; the first screening type includes at least six interaction types, namely hydrogen bond interaction type, weak hydrogen bond interaction type, halogen bond interaction type, salt bridge interaction type, π-stacking interaction type and cation-π interaction type; when the first screening type is hydrogen bond interaction type, weak hydrogen bond interaction type or halogen bond interaction type, the first group of element identifiers consists of the first donor atom identifier and the first acceptor atom identifier; when the first screening type is the salt bridge interaction type, the first group of element identifiers consists of the first cationic group identifier and the first anionic group identifier; when the first screening type is the π-stacking interaction type, the first group of element identifiers consists of the first aromatic ring identifier and the second aromatic ring identifier; when the first screening type is the cation-π interaction type, the first group of element identifiers consists of the second cationic group identifier and the third aromatic ring element identifier;

[0220] The interaction relationship identification module 203 is used to identify whether the interaction relationship corresponding to the first screening type exists between the two compound components corresponding to the first group of element identifiers of the first compound pair, obtain the corresponding interaction relationship identification result and feed it back to the current user.

[0221] An embodiment of the present invention provides a device for identifying interactions between component elements of a compound, 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.

[0222] 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 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 compound file 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 determination module. 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 the processor element or instructions in the form of software.

[0223] 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).

[0224] 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.

[0225] 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.

[0226] 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.

[0227] 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.

[0228] 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.

[0229] The embodiment of the present invention provides a method, device, electronic device and computer-readable storage medium for identifying the interaction between the components of a compound. As can be seen from the above content, the embodiment of the present invention saves a compound structure file after receiving it from the user, and uses the latest saved compound structure file as reference information for subsequent analysis; and uses an interaction screening type and two corresponding different types of component element identifiers input by subsequent users each time as the corresponding first screening type and first group of element identifiers, and uses the latest saved compound structure file as a reference to identify whether the interaction relationship between the two compound components corresponding to the first group of element identifiers and the first screening type is established to obtain the corresponding interaction relationship identification result and feedback to the current user. The embodiment of the present invention provides a general two-to-two element relationship identification scheme. The technical scheme based on the embodiment of the present invention can provide a friendly basic identification tool for scientific research / teaching workers who are new to the field of materials / biochemistry, 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.

[0230] 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.

[0231] 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 interactions between constituent elements of a compound, characterized in that: The method comprises: receiving a compound structure file input by a user as a corresponding first compound and saving the file; Receive the interaction screening type input by the user and the corresponding two different types of component element identifiers as the corresponding first screening type and the first group of element identifiers; the first screening type includes at least six interaction types, namely hydrogen bond interaction type, weak hydrogen bond interaction type, halogen bond interaction type, salt bridge interaction type, π-stacking interaction type and cation-π interaction type; when the first screening type is hydrogen bond interaction type, weak hydrogen bond interaction type or halogen bond interaction type, the first group of element identifiers consists of a first donor atom identifier and a first acceptor atom identifier; when the first screening type is a salt bridge interaction type, the first group of element identifiers consists of a first cationic group identifier and a first anionic group identifier; when the first screening type is a π-stacking interaction type, the first group of element identifiers consists of a first aromatic ring identifier and a second aromatic ring identifier; when the first screening type is a cation-π interaction type, the first group of element identifiers consists of a second cationic group identifier and a third aromatic ring element identifier; According to the first compound, whether the interaction relationship between the two compound components corresponding to the first group of element identifiers and the first screening type is established is identified to obtain the corresponding interaction relationship identification result and feedback to the current user.

2. The method for identifying the interaction between the components of a compound according to claim 1, characterized in that: The first compound includes a first atom set, a first chemical bond set, a first ring set, a first group set, and a first molecule set; The first atom set includes a plurality of first atoms; each of the first atoms corresponds to an atomic object; the attribute data of the first atoms at least includes a first atom identifier, a first atomic coordinate, a first element type, a first atomic mass, a first atomic charge, a first hydrogen bond donor type, a first weak hydrogen bond donor type, a first halogen bond donor type and a first molecule identifier; The first atomic 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 element corresponding to the current atomic object on the periodic table of chemical elements; the first atomic charge is the atomic charge of the current atomic object; the first hydrogen bond donor type is the hydrogen bond donor / acceptor type corresponding to the current atomic object, including hydrogen bond donors, hydrogen bond acceptors and non-hydrogen bond donors; the first weak hydrogen bond donor type is the weak hydrogen bond donor / acceptor type corresponding to the current atomic object, including weak hydrogen bond donors, weak hydrogen bond acceptors and non-weak hydrogen bond donors; the first halogen bond donor type is the halogen bond donor / acceptor type corresponding to the current atomic object, including halogen bond donors, halogen bond acceptors and non-halogen bond donors; when the first molecule identifier is not empty, it is the unique identifier of the molecule where the current atomic object is located; 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 attribute data of the first chemical bond includes at least a first chemical bond identifier and a second atom set; the first chemical bond identifier is a unique identifier of the current chemical bond object; the second atom set is composed of the first atom identifiers of two atom objects connected by the current chemical bond object; The first ring set includes multiple first rings; each of the first rings corresponds to a ring object; the attribute data of the first rings at least includes a first ring identifier, a first ring type and a third atomic set; the first ring identifier is a unique identifier of the current ring object; the first ring type is a ring type of the current ring object, including at least a plurality of aliphatic ring types, a plurality of aromatic ring types, a plurality of heterocyclic ring types, a plurality of ternary ring types, a plurality of bridged ring types, a plurality of spiro ring types and a plurality of condensed ring types; the third atomic set is composed of the first atomic identifiers of all atomic objects on the current ring object; The first group set includes multiple first groups; each of the first groups corresponds to a group object; the attribute data of the first group includes at least a first group identifier, a first ion type and a fourth atom set; the first group identifier is a unique identifier of the current group object; the first ion type is an anion / cation type of the current group object, including anion groups and cationic groups; the fourth atom set is composed of the first atom identifiers of all atom objects on the current group object; The first molecule set includes multiple first molecules; each of the first molecules corresponds to a molecular object; the attribute data of the first molecules includes at least a first molecule identifier and a first molecule type; the first molecule identifier is a unique identifier of the current molecular object; the first molecule type is the molecular type of the current molecular object, including at least water molecules, multiple types of protein molecule types, multiple types of polysaccharide molecule types, multiple types of inorganic salt molecule types, multiple types of amino acid molecule types, multiple types of deoxyribonucleic acid molecule types, multiple types of ribonucleic acid molecule types and multiple types of peptide molecule types.

3. The method for identifying the interaction between the components of a compound according to claim 2, characterized in that: The step of identifying whether the interaction relationship between the two compound components corresponding to the first group of element identifiers and the first screening type is established based on the first compound to obtain a corresponding interaction relationship identification result and feeding back the result to the current user specifically includes: Step 31, when the first screening type is a hydrogen bond interaction type, identifying whether a hydrogen bond interaction relationship is established based on the first donor atom identifier and the first acceptor atom identifier of the first group of element identifiers to obtain a corresponding first identification result; Wherein, the first recognition result includes establishment and failure; Step 32, when the first screening type is a weak hydrogen bond interaction type, identifying whether a weak hydrogen bond interaction relationship is established based on the first donor atom identifier and the first acceptor atom identifier of the first group of element identifiers to obtain a corresponding second identification result; Wherein, the second recognition result includes establishment and failure; Step 33, when the first screening type is a halogen bond interaction type, identifying whether a halogen bond interaction relationship is established based on the first donor atom identifier and the first acceptor atom identifier of the first group of element identifiers to obtain a corresponding third identification result; Wherein, the third recognition result includes establishment and failure; Step 34, when the first screening type is a salt bridge interaction type, identifying whether a salt bridge interaction relationship is established based on the first cationic group identifier and the first anionic group identifier of the first group of element identifiers to obtain a corresponding fourth identification result; Wherein, the fourth recognition result includes establishment and failure; Step 35, when the first screening type is a π-stacking interaction type, identifying whether a π-stacking interaction relationship is established based on the first aromatic ring identifier and the second aromatic ring identifier of the first group of element identifiers, and identifying the stacking type when the relationship is confirmed to be established to obtain a corresponding fifth identification result; Wherein, the fifth recognition result includes not established, F-type accumulation and T-type accumulation; Step 36, when the first screening type is a cation-π interaction type, identifying whether a cation-π interaction relationship is established based on the second cationic group identifier and the third aromatic ring element identifier of the first group of element identifiers to obtain a corresponding sixth identification result; Wherein, the sixth recognition result includes establishment and failure; Step 37: Feedback the first, second, third, fourth, fifth or sixth recognition result obtained this time to the current user as the corresponding interaction relationship recognition result.

4. The method for identifying the interaction between the components of a compound according to claim 3, characterized in that: The step of identifying whether the hydrogen bond interaction relationship is established based on the first donor atom identification and the first acceptor atom identification of the first group of element identifications to obtain a corresponding first identification result specifically includes: Step 41, recording the first atoms in the first atom set whose first atom identifiers match the first donor atom identifier and the first acceptor atom identifier respectively as corresponding first donor atoms and first acceptor atoms; and identifying whether the first donor atom or the first acceptor atom is empty, if so, setting the corresponding first identification result as not established and going to step 47, if not, going to step 42; Step 42, identifying whether the first hydrogen bond donor type of the first donor atom is a hydrogen bond donor, if not, setting the corresponding first identification result as not established and going to step 47, if yes, going to step 43; Step 43, identifying whether the first hydrogen bond donor type of the first acceptor atom is a hydrogen bond donor, if not, setting the corresponding first identification result as not established and going to step 47, if yes, going to step 44; Step 44, identifying whether the first element type of the first donor atom and the first acceptor atom is neither sulfur element, if so, setting the corresponding current distance threshold to a preset first distance threshold, otherwise, setting the corresponding current distance threshold to a preset second distance threshold; Wherein, the first distance threshold < the second distance threshold, and the units of the first and second distance thresholds are both angstroms; Step 45, calculating the straight-line distance between atoms according to the first atomic coordinates of the first donor atom and the first acceptor atom to obtain a corresponding first spacing; and identifying whether the first spacing exceeds the corresponding current distance threshold, if so, setting the corresponding first identification result as not established and going to step 47, if not, going to step 46; Step 46, identifying whether the first molecule types of the first molecules corresponding to the first molecular identifiers of the first donor atom and the first acceptor atom are both water molecules, and if so, setting the corresponding first identification result to be invalid, and if not, setting the corresponding first identification result to be valid; Step 47, outputting the first recognition result obtained as the current hydrogen bond interaction relationship recognition result.

5. The method for identifying the interaction between the components of a compound according to claim 4, characterized in that: The step of identifying whether a weak hydrogen bond interaction relationship is established based on the first donor atom identification and the first acceptor atom identification of the first group of element identifications to obtain a corresponding second identification result specifically includes: Step 51, record the first atoms in the first atom set whose first atom identifiers match the first donor atom identifier and the first acceptor atom identifier respectively as corresponding second donor atoms and second acceptor atoms; and identify whether the second donor atom or the second acceptor atom is empty, if so, set the corresponding second identification result as not established and go to step 57, if not, go to step 52; Step 52, identifying whether the first weak hydrogen bond donor type of the second donor atom is a weak hydrogen bond donor, if not, setting the corresponding second identification result to be invalid and going to step 57, if yes, going to step 53; Step 53, identifying whether the first weak hydrogen bond donor type of the second acceptor atom is a weak hydrogen bond donor, if not, setting the corresponding second identification result to be invalid and going to step 57, if yes, going to step 54; Step 54, identifying whether the first element type of the second donor atom and the second acceptor atom is neither sulfur element, if so, setting the corresponding current distance threshold as the first distance threshold, otherwise, setting the corresponding current distance threshold as the second distance threshold; Step 55, calculating the straight-line distance between atoms according to the first atomic coordinates of the second donor atom and the second acceptor atom to obtain a corresponding second spacing; and identifying whether the second spacing exceeds the corresponding current distance threshold, if so, setting the corresponding second identification result as not established and going to step 57, if not, going to step 56; Step 56, identifying whether the first molecule types of the first molecules corresponding to the first molecule identifiers of the second donor atom and the second acceptor atom are both water molecules, and if so, setting the corresponding second identification result to be not established, and if not, setting the corresponding second identification result to be established; Step 57, outputting the obtained second recognition result as the current weak hydrogen bond interaction relationship recognition result.

6. The method for identifying the interaction between the components of a compound according to claim 3, characterized in that: The step of identifying whether the halogen bond interaction relationship is established based on the first donor atom identification and the first acceptor atom identification of the first group of element identifications to obtain a corresponding third identification result specifically includes: Step 61, recording the first atoms in the first atom set whose first atom identifiers match the first donor atom identifier and the first acceptor atom identifier respectively as corresponding third donor atoms and third acceptor atoms; and identifying whether the third donor atom or the third acceptor atom is empty, if so, setting the corresponding third identification result as not established and going to step 69, if not, going to step 62; Step 62, identifying whether the first halogen bond donor type of the third donor atom is a halogen bond donor, if not, setting the corresponding third identification result as not established and going to step 69, if yes, going to step 63; Step 63, identifying whether the first halogen bond donor type of the third acceptor atom is a halogen bond acceptor, if not, setting the corresponding third identification result as not established and going to step 69, if yes, going to step 64; Step 64, record the first chemical bond in the second atom set in the first chemical bond set, in which the first atom identifier matches the first atom identifier of the third donor atom, as a corresponding first donor chemical bond; and record the first atom corresponding to another first atom identifier in the second atom set of each first donor chemical bond that does not match the first atom identifier of the third donor atom as a corresponding first donor bonding atom; and record the first donor bonding atoms of each first element type that is not hydrogen as a corresponding second donor bonding atom; and record the first chemical bond in the second atom set in the first chemical bond set, in which the first atom identifier matches the first atom identifier of the third acceptor atom, as a corresponding first acceptor chemical bond; and record the first atom corresponding to another first atom identifier in the second atom set of each first acceptor chemical bond that does not match the first atom identifier of the third acceptor atom as a corresponding first acceptor bonding atom; and record the first acceptor bonding atoms of each first element type that is not hydrogen as a corresponding second acceptor bonding atom; Step 65, counting the total number of the second donor bonding atoms to obtain a corresponding first total number; and identifying whether the first total number is 1, if not, setting the corresponding third identification result to be invalid and going to step 69, if yes, going to step 66; Step 66, mark the first atomic coordinate of the unique second donor bonding atom as the first coordinate, mark the first atomic coordinate of the third donor atom and the third acceptor atom as the corresponding second coordinate and third coordinate; and form a corresponding first straight line vector with the first and second coordinates; and form a corresponding second straight line vector with the second and third coordinates; and based on the cosine formula of the vector angle, calculate the vector angle between the first and second straight line vectors to obtain the corresponding first angle; and record the angle difference obtained by subtracting the first angle from 180° as the corresponding first angle difference; and identify whether the first angle difference is greater than a preset first angle threshold, if so, set the corresponding third identification result to be invalid and go to step 69, if not, go to step 67; Step 67, counting the total number of bonding atoms of the second receptor to obtain a corresponding second total number; and identifying whether the second total number is 1, if not, setting the corresponding third identification result to be invalid and going to step 69, if yes, going to step 68; Step 68, marking the first atomic coordinate of the only second receptor bonding atom as a fourth coordinate; and forming a corresponding third straight line vector from the fourth and third coordinates; and calculating the vector angle between the second and third straight line vectors based on the cosine formula of the vector angle to obtain a corresponding second angle; and recording the angle difference obtained by subtracting the second angle from 180° as the corresponding second angle difference; and identifying whether the second angle difference is greater than the first angle threshold, and if so, setting the corresponding third identification result as not established, and otherwise setting the corresponding third identification result as established; Step 69, outputting the obtained third recognition result as the current halogen bond interaction relationship recognition result.

7. The method for identifying the interaction between the components of a compound according to claim 3, characterized in that: The identifying whether the salt bridge interaction relationship is established based on the first cationic group identifier and the first anionic group identifier of the first group of element identifiers to obtain a corresponding fourth identification result specifically includes: Step 71, recording the first groups in the first group set whose first group identifiers match the first cationic group identifiers and the first anionic group identifiers respectively as corresponding first cationic groups and first anionic groups; and identifying whether the first cationic group or the first anionic group is empty, if so, setting the corresponding fourth identification result as not established and going to step 77, if not, going to step 72; Step 72, identifying whether the first ion type of the first cationic group is a cationic group, if not, setting the corresponding fourth identification result to be invalid and going to step 77, if yes, going to step 73; Step 73, identifying whether the first ion type of the first anion group is an anion group, if not, setting the corresponding fourth identification result to be invalid and going to step 77, if yes, going to step 74; Step 74, forming a corresponding first group atom set from all the first atoms corresponding to the fourth atom set of the first cationic group, and forming a corresponding second group atom set from all the first atoms corresponding to the fourth atom set of the first anionic group; Step 75, identifying the preset group center point type; if the group center point type is a centroid type, then based on the first atomic coordinates of all the first atoms of the first group atom set and the first atomic mass, the centroid coordinates of the corresponding group object are calculated as the corresponding first center coordinates, and based on the first atomic coordinates of all the first atoms of the second group atom set and the first atomic mass, the centroid coordinates of the corresponding group object are calculated as the corresponding second center coordinates; if the group center point type is a geometric center type, then based on the first atomic coordinates of all the first atoms of the first group atom set, the geometric center coordinates of the corresponding group object are calculated as the corresponding first center coordinates, and based on the first atomic coordinates of all the first atoms of the second group atom set, the geometric center coordinates of the corresponding group object are calculated as the corresponding second center coordinates; Wherein, the group center point type includes centroid type and geometric center type; Step 76, calculating the straight-line distance between the first and second center coordinates to obtain the corresponding first center distance; and taking the square value of the first center distance as the corresponding first distance square value; and identifying whether the first distance square value exceeds a preset first distance square threshold value, if so, setting the corresponding fourth recognition result to be not established, otherwise setting the corresponding fourth recognition result to be established; Wherein, the unit of the first square spacing threshold is square angstrom; Step 77, outputting the fourth identification result obtained as the current salt bridge interaction relationship identification result.

8. The method for identifying the interaction between component elements of a compound according to claim 3, characterized in that: The step of identifying whether the π-stacking interaction relationship is established based on the first aromatic ring identifier and the second aromatic ring identifier of the first group of element identifiers and identifying the stacking type when confirming that the relationship is established to obtain a corresponding fifth identification result specifically includes: Step 81, record the first rings in the first ring set whose first ring identifiers match the first aromatic ring identifier and the second aromatic ring identifier respectively as the corresponding first target ring and second target ring; and identify whether the first or second target ring is empty, if so, set the corresponding fifth identification result to be invalid and go to step 89, if not, go to step 82; Step 82, identifying whether the first ring type of the first target ring is an aromatic ring type, if not, setting the corresponding fifth recognition result to be invalid and going to step 89, if yes, going to step 83; Step 83, identifying whether the first ring type of the second target ring is an aromatic ring type, if not, setting the corresponding fifth recognition result to be invalid and going to step 89, if yes, going to step 84; Step 84, all the first atoms corresponding to the third atom set of the first target ring form a corresponding first ring atom set, and all the first atoms corresponding to the fourth atom set of the second target ring form a corresponding second ring atom set; Step 85, identifying a preset ring center point type; if the ring center point type is a centroid type, the centroid coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the first ring atom set and the first atomic mass as the corresponding third center coordinates, and the centroid coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the second ring atom set and the first atomic mass as the corresponding fourth center coordinates; if the ring center point type is a geometric center type, the geometric center coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the first ring atom set as the corresponding third center coordinates, and the geometric center coordinates of the corresponding ring object are calculated based on the first atomic coordinates of all the first atoms of the second ring atom set as the corresponding fourth center coordinates; Wherein, the ring center point type includes a centroid type and a geometric center type; Step 86, calculating the straight-line distance between the third and fourth center coordinates to obtain the corresponding second center distance; and identifying whether the second center distance exceeds the preset first ring distance threshold, if so, setting the corresponding fifth recognition result as not established and going to step 89, if not, going to step 87; Wherein, the unit of the first ring spacing threshold is angstrom; Step 87, taking the first or second target ring as the corresponding current target ring; taking the first or second ring atom set corresponding to the current target ring as the corresponding current ring atom set; and forming a corresponding current ring atom coordinate set from the first atomic coordinates of all the first atoms in the current ring atom set; and counting the total number of atomic coordinates of the current ring atom coordinate set to obtain the corresponding total number of coordinates N; and expressing the current ring atom coordinate set as the current ring atom coordinate set {(x i ,y i ,z i )}, 1≤atomic coordinate index i≤N, each (x i ,y i ,z i ) corresponds to one of the first atomic coordinates; and according to the least squares fitting algorithm, according to the current ring atomic coordinate set {(x i ,y i ,z i )} Solve the normal vector of the fitted plane corresponding to the current target ring to obtain the corresponding current normal vector; and use the current normal vector corresponding to the first target ring as the corresponding first normal vector, and the current normal vector corresponding to the second target ring as the corresponding second normal vector; Wherein, the least squares fitting algorithm is used according to the current ring atom coordinate set {(x i ,y i ,z i )} The process of solving the normal vector of the fitted plane corresponding to the current target ring to obtain the corresponding current normal vector is as follows: The objective function of the least squares fitting algorithm is set to: A, B, C, and D are the plane parameters to be solved of the fitting plane corresponding to the current target ring; and based on the singular value decomposition method, the optimal solutions of the four plane parameters A, B, C, and D to be solved of the objective function are solved to obtain the corresponding four optimal solutions A * , B * , C * , D * ; and the three best solutions A * , B * , C * The normal vector (A * ,B * ,C * ) as the corresponding current normal vector; Step 88, based on the cosine formula of the vector angle, the vector angle between the first and second normal vectors is calculated to obtain a corresponding third angle; and the third angle is identified; if the third angle is less than or equal to the preset second angle threshold or greater than or equal to the preset fifth angle threshold, the corresponding fifth identification result is set to F-type stacking; if the third angle is greater than or equal to the preset third angle threshold and less than or equal to the preset fourth angle threshold, the corresponding fifth identification result is set to T-type stacking; if the third angle is greater than the second angle threshold and less than the third angle threshold, the corresponding fifth identification result is set to be invalid; if the third angle is greater than the fourth angle threshold and less than the fifth angle threshold, the corresponding fifth identification result is set to be invalid; Wherein, the second angle threshold < the third angle threshold < the fourth angle threshold < the fifth angle threshold; Step 89, outputting the fifth recognition result obtained as the current π-stacking interaction relationship recognition result.

9. The method for identifying the interaction between component elements of a compound according to claim 3, characterized in that: The step of identifying whether the cation-π interaction relationship is established based on the second cationic group identifier and the third aromatic ring element identifier of the first group of element identifiers to obtain a corresponding sixth identification result specifically includes: Step 91, record the first group in the first group set whose first group identifier matches the second cationic group identifier as the corresponding second cationic group; record the first ring in the first ring set whose first ring identifier matches the third aromatic ring element identifier as the corresponding third target ring; and identify whether the second cationic group or the third target ring is empty, if so, set the corresponding sixth identification result to be invalid and go to step 99, if not, go to step 92; Step 92, identifying whether the first ion type of the second cationic group is a cationic group, if not, setting the corresponding sixth identification result to be invalid and going to step 99, if yes, going to step 93; Step 93, identifying whether the first ring type of the third target ring is an aromatic ring type, if not, setting the corresponding sixth recognition result to be invalid and going to step 99, if yes, going to step 94; Step 94, forming a corresponding third group atom set from all the first atoms corresponding to the fourth atom set of the second cationic group; and forming a corresponding third ring atom set from all the first atoms corresponding to the third atom set of the third target ring; Step 95, identifying the preset group center point type; if the group center point type is a centroid type, then based on the first atomic coordinates of all the first atoms of the third group atom set and the first atomic mass, the centroid coordinates of the corresponding group object are calculated as the corresponding fifth center coordinates; if the group center point type is a geometric center type, then based on the first atomic coordinates of all the first atoms of the third group atom set, the geometric center coordinates of the corresponding group object are calculated as the corresponding fifth center coordinates; Step 96, identifying a preset ring center point type; if the ring center point type is a mass center type, calculating the mass center coordinates of the corresponding ring object based on the first atomic coordinates of all the first atoms in the third ring atom set and the first atomic mass as the corresponding sixth center coordinates; if the ring center point type is a geometric center type, calculating the geometric center coordinates of the corresponding ring object based on the first atomic coordinates of all the first atoms in the third ring atom set as the corresponding sixth center coordinates; Step 97, taking the third target ring and the corresponding third ring atom set as the corresponding current target ring and current ring atom set; and forming the corresponding current ring atom coordinate set from the first atomic coordinates of all the first atoms in the current ring atom set; and counting the total number of atomic coordinates of the current ring atom coordinate set to obtain the corresponding total number of coordinates N; and expressing the current ring atom coordinate set as the current ring atom coordinate set {(x i ,y i ,z i )}, 1≤atomic coordinate index i≤N, each (x i ,y i ,z i ) corresponds to one of the first atomic coordinates; and according to the least squares fitting algorithm, according to the current ring atomic coordinate set {(x i ,y i ,z i )} Solve the normal vector of the fitted plane corresponding to the current target ring to obtain the corresponding current normal vector; and use the obtained current normal vector as the corresponding third normal vector; Step 98, forming a corresponding fourth straight line vector from the fifth and sixth center coordinates; and calculating the projection length of the fourth straight line vector on the third normal vector to obtain a corresponding first projection length; and identifying whether the first projection length is less than a preset first length threshold, if so, setting the corresponding sixth recognition result to be not established, and otherwise setting the corresponding sixth recognition result to be established; Wherein, the unit of the first length threshold is angstrom; Step 99, outputting the obtained sixth recognition result as the recognition result of the cation-π interaction relationship this time.

10. A device for executing the method for identifying the interaction between component elements of a compound according to any one of claims 1 to 9, characterized in that: The device comprises: a compound file receiving module, a query information receiving module and an interaction relationship identification module; The compound file receiving module is used to receive the compound structure file input by the user as the corresponding first compound and save it; The query information receiving module is used to receive the interaction screening type input by the user and the corresponding two different types of component element identifiers as the corresponding first screening type and the first group of element identifiers; the first screening type includes at least six interaction types, namely hydrogen bond interaction type, weak hydrogen bond interaction type, halogen bond interaction type, salt bridge interaction type, π-stacking interaction type and cation-π interaction type; when the first screening type is hydrogen bond interaction type, weak hydrogen bond interaction type or halogen bond interaction type, the first group of element identifiers consists of a first donor atom identifier and a first acceptor atom identifier; when the first screening type is a salt bridge interaction type, the first group of element identifiers consists of a first cationic group identifier and a first anionic group identifier; when the first screening type is a π-stacking interaction type, the first group of element identifiers consists of a first aromatic ring identifier and a second aromatic ring identifier; when the first screening type is a cation-π interaction type, the first group of element identifiers consists of a second cationic group identifier and a third aromatic ring element identifier; The interaction relationship identification module is used to identify whether the interaction relationship corresponding to the first screening type exists between the two compound components corresponding to the first group of element identifiers of the first compound, obtain the corresponding interaction relationship identification result and feedback it to the current user.

11. 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 9; The transceiver is coupled to the processor, and the processor controls the transceiver to send and receive messages.

12. 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 9.

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