Reaction force field simulation result post-processing method for generating reaction network and application

Abstract

The invention discloses a reaction force field simulation result post-processing method for generating a reaction network and application, and relates to the technical field of computational chemical simulation post-processing, molecules and a reaction path are determined based on a reaction force field simulation result of a target chemical reaction, the molecules are used as molecular nodes, the reaction path is used as path nodes, and the reaction network is generated. The method comprises the following steps: generating a directed graph based on a connection relationship between molecules and reaction paths, dividing nodes with the same layer number in the directed graph into the same layer, numbering each node in each layer, arranging the nodes in each layer according to the same mode, and arranging adjacent layers adjacently, the nodes of each layer are arranged according to the sequence of the initial numbers, each node displays the final number, and the nodes of the two adjacent layers are connected to obtain the reaction network of the target chemical reaction, so that the reaction contained in the simulation system is presented more elaborately and concisely, analysis and understanding are easy, and the simulation efficiency is improved. And the reaction path research of chemical reaction is facilitated.

Description

Technical Field

[0001] The present application relates to the technical field of computational chemistry simulation post-processing, and in particular to a reaction force field simulation result post-processing method and application for generating a reaction network. Background Art

[0002] With the progress of industrial upgrading, actual production has put forward deeper requirements for the research and understanding of chemical synthesis and reaction characteristics of chemical products. The improvement of computer computing power has made computational chemistry gradually become a feasible method for studying and predicting chemical reaction paths. Among them, reactive molecular dynamics (Reactive Force Fields Molecular Dynamics, ReaxFF MD, also known as reaction force field molecular dynamics simulation) is a very commonly used technology. It can calculate the bonding and decomposition between atoms and simulate chemical reactions occurring on a certain time and space scale. LAMMPS (Large-scale Atomic / Molecular Massively Parallel Simulator) is an open-source and free molecular dynamics calculation software that supports reaction force fields. It is still one of the main software in the relevant research field.

[0003] However, computational chemical simulations of systems with tens of thousands of atoms are extremely difficult to analyze. The script output provided by the official LAMMPS only contains information on atomic positions, atomic adjacency, and molecular formulas. For more complex organic reactions, especially when there are a large number of isomers, it is impossible to study the chemical reactions with just these three pieces of information. Therefore, the post-processing technology of reaction force field simulation results is very important for understanding the chemical reaction process shown in the simulation. At present, there have been some script tools that attempt to post-process the reaction force field simulation results. However, since the post-processing results output by the script tools are still difficult to analyze and understand, it is still difficult to use them for the study of reaction paths of chemical reactions. Summary of the invention

[0004] The purpose of this application is to provide a reaction force field simulation result post-processing method and application for generating a reaction network, which can generate a reaction network of a target chemical reaction, and can present the reactions contained in the simulation system in a detailed and concise manner, which is easy to analyze and understand, and is convenient for reaction path research of chemical reactions.

[0005] To achieve the above objectives, this application provides the following solutions:

[0006] In a first aspect, the present application provides a post-processing method for generating a reaction force field simulation result of a reaction network, the post-processing method for generating a reaction force field simulation result of a reaction network comprising:

[0007] Acquire a reaction force field simulation result of a target chemical reaction; the reaction force field simulation result includes the atomic positions of atoms generated during the reaction process of the target chemical reaction and the adjacency relationship between atoms;

[0008] Determining the molecules and reaction paths in the reaction process of the target chemical reaction based on the reaction force field simulation results; the reaction paths are paths for mutual conversion between molecules;

[0009] Taking the molecule as a molecule node and the reaction path as a path node, based on the connection relationship between the molecule and the reaction path, generating a directed edge for connecting the molecule node and the path node to obtain a directed graph;

[0010] Selecting several molecular nodes or several path nodes in the directed graph as starting points; for each starting point, traversing the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each node, selecting the minimum or maximum value of all graph depths corresponding to the node as the number of layers of the node; the node is a molecular node or a path node; the graph depth is the number of nodes traversed when traversing from the starting point to the node;

[0011] Nodes with the same number of layers are grouped into the same layer, and all layers are sorted in order of number of layers from small to large or from large to small; based on the connection relationship between nodes, each node of each layer is numbered respectively to obtain the initial number of each node of each layer;

[0012] Renumber all nodes based on the initial number of each node in each layer to obtain the final number of each node;

[0013] Arrange the nodes of each layer in the same way, with adjacent layers arranged adjacently, and the nodes of each layer are arranged in the order of initial numbers. Each node displays the final number, and based on the connection relationship between the nodes, connect the nodes of two adjacent layers to obtain the reaction network of the target chemical reaction; the same method is to arrange in rows, columns or concentric circles.

[0014] Optionally, traversing the directed graph from the starting point to obtain a graph depth corresponding to each node in the directed graph specifically includes:

[0015] Starting from the starting point, the directed graph is traversed using a breadth-first search algorithm, a depth-first search algorithm, or an A* search algorithm with weights to obtain a graph depth corresponding to each node in the directed graph.

[0016] Optionally, selecting the minimum or maximum value of all graph depths corresponding to the node as the number of layers of the node specifically includes:

[0017] If the node is a molecular node, the minimum value of all graph depths corresponding to the node is selected as the number of layers of the node;

[0018] If the node is a path node, the maximum value of all graph depths corresponding to the node is selected as the layer number of the node.

[0019] Optionally, based on the connection relationship between the nodes, each node of each layer is numbered respectively to obtain an initial number of each node of each layer, specifically including:

[0020] Select a layer as the target layer;

[0021] Sequentially numbering each node of the target layer to obtain an initial number of each node of the target layer;

[0022] For each node of the adjacent layer of the target layer, based on the connection relationship between the nodes, the sum of the initial numbers of the nodes of the target layer connected to the node is used as the cumulative sum of the nodes; each node of the adjacent layer is sorted according to the cumulative sum, and each node of the adjacent layer is sequentially numbered based on the sorting result to obtain the initial number of each node of the adjacent layer;

[0023] Determine whether all layers have been numbered;

[0024] If so, get the initial number of each node in each layer;

[0025] If not, take the adjacent layer as the target layer, take the layer adjacent to the adjacent layer and not yet numbered as the adjacent layer, and return to the step of "for each node of the adjacent layer of the target layer, based on the connection relationship between the nodes, take the sum of the initial numbers of the nodes of the target layer connected to the node as the cumulative sum of the nodes".

[0026] Optionally, before sequentially numbering each node of the target layer, the reaction force field simulation result post-processing method for generating a reaction network further includes:

[0027] Determine the number of molecules of each molecule and the number of reactions of each reaction path based on the reaction force field simulation result; the number of molecules is the number of the molecules in the final reaction product of the target chemical reaction; the number of reactions is the number of occurrences of the reaction path during the reaction process of the target chemical reaction;

[0028] If all nodes in the target layer are molecule nodes, each node in the target layer is sorted based on the number of molecules; if all nodes in the target layer are path nodes, each node in the target layer is sorted based on the number of reactions.

[0029] Optionally, all nodes are renumbered based on the initial number of each node in each layer to obtain a final number of each node, specifically including:

[0030] Select the first layer as the sorting layer;

[0031] For each node of the sorting layer, determine whether the node appears for the first time. If so, record the node as a non-appearing node; if not, record the node as an already appeared node; sort all the non-appearing nodes according to the initial number, and based on the sorting result, sequentially number the non-appearing nodes starting from the target value to obtain the final number of the non-appearing node; use the final number of the node that is the same as the already appeared node as the final number of the already appeared node; if the sorting layer is the first layer, the target value is 0 or 1; if the sorting layer is a layer other than the first layer, the target value is the sum of the maximum value of the final number of the previous layer of the sorting layer and 1;

[0032] Determine whether all layers have been numbered;

[0033] If so, get the final number of each node;

[0034] If not, the next layer of the sorting layer is used as the sorting layer, and the process returns to the step of "for each node of the sorting layer, determining whether the node appears for the first time".

[0035] In a second aspect, the present application provides a post-processing device for generating a reaction force field simulation result of a reaction network, the post-processing device for generating a reaction force field simulation result of a reaction network comprising:

[0036] A data acquisition module, used to acquire a reaction force field simulation result of a target chemical reaction; the reaction force field simulation result includes the atomic positions of atoms generated during the reaction process of the target chemical reaction and the adjacency relationship between atoms;

[0037] A data analysis module, for determining the molecules and reaction paths in the reaction process of the target chemical reaction based on the reaction force field simulation results; the reaction path is a path for mutual conversion between molecules;

[0038] A directed graph generation module, used to use the molecule as a molecule node and the reaction path as a path node, and based on the connection relationship between the molecule and the reaction path, generate a directed edge for connecting the molecule node and the path node to obtain a directed graph;

[0039] A layer number determination module, used for selecting a number of molecular nodes or a number of path nodes in the directed graph as starting points; for each of the starting points, traversing the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each of the nodes, selecting the minimum or maximum value of all graph depths corresponding to the node as the number of layers of the node; the node is a molecular node or a path node; the graph depth is the number of nodes traversed when traversing from the starting point to the node;

[0040] The initial numbering module is used to group nodes with the same number of layers into the same layer, and sort all layers in the order of the number of layers from small to large or from large to small; based on the connection relationship between the nodes, each node in each layer is numbered respectively to obtain the initial number of each node in each layer;

[0041] The final numbering module is used to renumber all nodes based on the initial number of each node in each layer to obtain the final number of each node;

[0042] The reaction network generation module is used to arrange the nodes of each layer in the same way, with adjacent layers arranged adjacently, and the nodes of each layer are arranged in the order of initial numbers. Each node displays the final number, and based on the connection relationship between the nodes, the nodes of two adjacent layers are connected to obtain the reaction network of the target chemical reaction; the same way is to arrange in rows, columns or concentric circles.

[0043] In a third aspect, the present application provides a computer device comprising: a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement any of the above-described methods for post-processing reaction force field simulation results for generating a reaction network.

[0044] In a fourth aspect, the present application provides a computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, implements any of the above-mentioned methods for post-processing reaction force field simulation results for generating a reaction network.

[0045] In a fifth aspect, the present application provides a computer program product, including a computer program, which, when executed by a processor, implements any of the above-mentioned methods for post-processing reaction force field simulation results for generating a reaction network.

[0046] According to the specific embodiments provided in this application, this application discloses the following technical effects:

[0047] The present application provides a reaction force field simulation result post-processing method and application for generating a reaction network, which determines the molecules and reaction paths in the reaction process of the target chemical reaction based on the reaction force field simulation result of the target chemical reaction, takes the molecules as the molecular nodes, takes the reaction paths as the path nodes, generates a directed graph based on the connection relationship between the molecules and the reaction paths, divides the nodes with the same number of layers in the directed graph into the same layer, and numbers each node of each layer based on the connection relationship between the nodes, further renumbers all the nodes based on the initial number of each node of each layer to obtain the final number of each node, and divides the nodes of each layer into the same layer according to the same method. The nodes of each layer are arranged in the order of the initial numbers, and each node displays the final number. Based on the connection relationship between the nodes, the nodes of two adjacent layers are connected to obtain the reaction network of the target chemical reaction. Therefore, in the post-processing process of the reaction force field simulation results, the reaction paths and molecules are abstracted as path nodes and molecule nodes respectively, and they are hierarchically organized into reaction networks according to the topological relationship between the reaction paths and molecules, presenting users with an easy-to-use and easy-to-analyze reaction network, presenting the reactions contained in the simulation system in a more detailed and concise manner, which is easy to analyze and understand, and convenient for reaction path research of chemical reactions. BRIEF DESCRIPTION OF THE DRAWINGS

[0048] In order to more clearly illustrate the embodiments of the present application or the technical solutions in the prior art, the drawings required for use in the embodiments will be briefly introduced below. Obviously, the drawings described below are only some embodiments of the present application. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying creative work.

[0049] Figure 1 This is an application environment diagram of a method for post-processing reaction force field simulation results for generating a reaction network provided in Example 1 of the present application.

[0050] Figure 2 A schematic flow chart of a method for post-processing reaction force field simulation results for generating a reaction network provided in Example 1 of the present application.

[0051] Figure 3 This is a schematic diagram of the complete reaction network without filtration provided in Example 1 of the present application.

[0052] Figure 4A schematic diagram of a reaction network obtained after filtering the complete reaction network using all nodes that are acyclically connected to molecular node No. 19 (19S) as filtering conditions as provided in Example 1 of the present application.

[0053] Figure 5 A schematic diagram of the functional modules of a post-processing device for generating reaction force field simulation results of a reaction network provided in Example 2 of the present application.

[0054] Figure 6 A schematic diagram of the structure of a computer device provided in Example 3 of the present application. DETAILED DESCRIPTION

[0055] The following will be combined with the drawings in the embodiments of the present application to clearly and completely describe the technical solutions in the embodiments of the present application. Obviously, the described embodiments are only part of the embodiments of the present application, not all of the embodiments. Based on the embodiments in the present application, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of this application.

[0056] Example 1

[0057] The post-processing method for generating a reaction force field simulation result of a reaction network provided in the embodiment of the present application can be applied to Figure 1In the application environment shown. Among them, the terminal communicates with the server through the network. The data storage system can store data that the server needs to process. The data storage system can be set up separately, integrated on the server, or placed on the cloud or other servers. The terminal can send the reaction force field simulation results to be processed to the server. After the server receives the reaction force field simulation results to be processed, the server determines the molecules and reaction paths in the reaction process of the target chemical reaction based on the reaction force field simulation results; using molecules as molecular nodes and reaction paths as path nodes, based on the connection relationship between molecules and reaction paths, generate directed edges for connecting molecular nodes and path nodes to obtain a directed graph; select several molecular nodes or several path nodes in the directed graph as starting points; for each starting point, traverse the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each node, select the minimum of all graph depths corresponding to the node. The minimum or maximum value is used as the number of layers of the node; nodes with the same number of layers are grouped into the same layer, and all layers are sorted in order from small to large or from large to small; based on the connection relationship between the nodes, each node of each layer is numbered respectively to obtain the initial number of each node of each layer; all nodes are renumbered based on the initial number of each node of each layer to obtain the final number of each node; the nodes of each layer are arranged in the same way, adjacent layers are arranged adjacently, and the nodes of each layer are arranged in the order of the initial number, each node displays the final number, and based on the connection relationship between the nodes, the nodes of two adjacent layers are connected to obtain the reaction network of the target chemical reaction. The server can feedback the obtained reaction network to the terminal.

[0058] In addition, in some embodiments, the post-processing method of the reaction force field simulation results for generating a reaction network can also be implemented independently by a server or a terminal. For example, the terminal can directly process the reaction force field simulation results to be processed, or the server can obtain the reaction force field simulation results to be processed from the data storage system and process the reaction force field simulation results to be processed.

[0059] The terminal may be, but is not limited to, various desktop computers, laptops, smart phones, tablet computers, IoT devices, and portable wearable devices. The server may be implemented as an independent server or a server cluster consisting of multiple servers, or may be a cloud server.

[0060] like Figure 2As shown, a method for post-processing simulation results of reaction force field for generating reaction network is provided. The method is executed by a computer device, and can be executed by a computer device such as a terminal or a server alone, or can be executed by a terminal and a server together. In the embodiment of the present application, the method is applied to Figure 1 Taking the server in as an example, the post-processing method for generating the reaction force field simulation result of the reaction network includes the following steps:

[0061] Step S1, obtaining a reaction force field simulation result of a target chemical reaction; the reaction force field simulation result includes the atomic positions of atoms generated during the reaction process of the target chemical reaction and the adjacency relationship between atoms.

[0062] Step S2, determining the molecules and reaction paths in the reaction process of the target chemical reaction based on the reaction force field simulation result; the reaction path is a path for mutual conversion between molecules.

[0063] Step S3, taking the molecule as a molecule node and the reaction path as a path node, based on the connection relationship between the molecule and the reaction path, generating a directed edge for connecting the molecule node and the path node to obtain a directed graph.

[0064] Step S4, select several molecular nodes or several path nodes in the directed graph as starting points; for each of the starting points, traverse the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each of the nodes, select the minimum or maximum value of all graph depths corresponding to the node as the number of layers of the node; the node is a molecular node or a path node; the graph depth is the number of nodes traversed when traversing from the starting point to the node.

[0065] Step S5, grouping nodes with the same number of layers into the same layer, and sorting all layers in order from small to large or from large to small; numbering each node of each layer based on the connection relationship between the nodes, and obtaining the initial number of each node of each layer.

[0066] Step S6, renumbering all nodes based on the initial number of each node in each layer to obtain a final number of each node.

[0067] Step S7, arrange the nodes of each layer in the same way, adjacent layers are arranged adjacently, and the nodes of each layer are arranged in the order of initial numbers, each node displays the final number, and based on the connection relationship between the nodes, the nodes of two adjacent layers are connected to obtain a reaction network of the target chemical reaction; the same way is to arrange in rows, columns or concentric circles.

[0068] By implementing the above-mentioned steps S1 to S7, this embodiment provides a method for presenting a reaction network in the post-processing analysis of reaction force field simulation results. In the post-processing process of the reaction force field simulation results, the reaction paths and molecules are abstracted as path nodes and molecule nodes respectively, and they are hierarchically organized into a reaction network according to the topological relationship between the reaction paths and molecules, thereby presenting a reaction network that is easy to use and analyze to the user, so as to present the reactions included in the simulation system in a more detailed and concise manner, and facilitate the user to perform various reaction path analyses on organic chemical reactions.

[0069] In S1, the target chemical reaction is subjected to reaction molecular dynamics simulation to obtain the reaction force field simulation result, thereby obtaining the reaction force field simulation result of the target chemical reaction, the reaction force field simulation result includes the atomic position of the atoms generated during the reaction process of the target chemical reaction and the adjacency relationship between the atoms, wherein the atomic position is represented by atomic coordinates, the adjacency relationship between the atoms includes the bond level information of the two connected atoms and the two atoms when they are connected, the bond level is a physical quantity used to describe the bonding strength between adjacent atoms in a molecule, and represents the relative strength of the bond. Specifically, this embodiment can use LAMMPS and ReaxFF force fields (ReaxFF is an efficient molecular force field that can simulate chemical reactions) to perform reaction molecular dynamics simulation on the target chemical reaction, realize the simulation calculation of the target chemical reaction, and obtain the reaction force field simulation result, at which time the reaction force field simulation result includes a LAMMPS ReaxFF Bond file and a LAMMPSDump file, the LAMMPS ReaxFF Bond file includes the adjacency relationship between atoms, and the LAMMPSDump file includes the atomic position.

[0070] In S2, the LAMMPS ReaxFF Bond file and LAMMPS Dump file of the reaction force field simulation results are read to identify the association between molecules and atoms, and based on this, reactions are extracted to identify molecules and reaction paths. Specifically, the LAMMPS ReaxFF Bond file and LAMMPS Dump file of the reaction force field simulation results are read, and the SMILES (Simplified Molecular Input Line Entry System, a simplified molecular linear input specification, is a specification that uses ASCII strings to clearly describe molecular structures) symbols of the molecules are identified through the open source software toolkit RDKit to distinguish different molecules. Since the ID of each atom is unique in the simulation process, by tracking the changes in the SMILES of the molecules to which each atom belongs in different frames, the breakage and merging of molecules can be identified, and the reaction paths between frames can be identified, thereby completing the identification of molecules and reaction paths, and determining all molecules that appear in the reaction process of the target chemical reaction and the reaction paths of the mutual conversion between these molecules.

[0071] In S3, nodes of the directed graph are constructed. The nodes can be divided into two types: molecule nodes and path nodes. Both molecule nodes and path nodes are constructed based on the molecules and reaction paths obtained in S2, with molecules as molecule nodes and reaction paths as path nodes. Each node includes two associated containers, FromNodes and ToNodes. For molecule nodes, FromNodes stores the path nodes corresponding to the reactions that produce the molecules, and ToNodes stores the path nodes corresponding to the reactions that consume the molecules. For path nodes, FromNodes stores the molecule nodes corresponding to the molecules on the left side of the reaction formula, and ToNodes stores the molecule nodes corresponding to the molecules on the right side of the reaction formula. When nodes A and B are connected in a directed graph, if B appears in A's ToNodes, then A must appear in B's FromNodes, and A and B must contain a molecule node and a path node. At this time, a directed edge connects A and B, and A points to B. The two types of nodes in the directed graph are spaced apart from each other. According to the above topological structure, molecules are used as molecular nodes, reaction paths are used as path nodes, and based on the connection relationship between molecules and reaction paths, directed edges for connecting molecular nodes and path nodes are generated to construct a directed graph.

[0072] The connection relationship between molecules and reaction paths is stored in the two associated containers, FromNodes and ToNodes, of each node, and directed edges can be drawn based on the contents of the two associated containers, FromNodes and ToNodes, of each node. It is particularly noted that the names of FromNodes and ToNodes are only used to facilitate the description of the properties of the directed graph and should not be construed as a limitation to this embodiment, and the container names can be modified as needed in this embodiment.

[0073] This embodiment may also use only one associative container to store the connection relationship between molecules and reaction paths to construct a directed graph. In this case, each node only includes a ToNodes associative container.

[0074] In this embodiment, the type of container can also be replaced. In this case, instead of using an associative container, other types of containers are used, such as a sequential container.

[0075] This embodiment can also save data with similar functions to references in other computer languages ​​into a container, such as pointers, handles, etc. In this case, the node is no longer stored in the container, but a pointer or handle pointing to the address where the node is stored is stored.

[0076] This embodiment may also use other methods of abstractly storing connection relationships, such as adjacency lists, adjacency matrices, etc. In this case, a container is no longer used to store the connection relationship between nodes and reaction paths, but an adjacency list or adjacency matrix is ​​used to store the connection relationship between nodes and reaction paths.

[0077] In S4, for the directed graph obtained in S3, several nodes of the same category (i.e., several molecular nodes or several path nodes) are selected as the starting point, and the entire directed graph is traversed in a direction from the starting point, and the graph depth of each node in the directed graph from the starting point when it is traversed is marked, that is, the graph depth of each node from the starting point is calculated. If a node is traversed multiple times at different graph depths, since the node needs to be displayed multiple times on different layers, these graph depth data should also be recorded, that is, each graph depth when each node is traversed is recorded, and several graph depths corresponding to each node are obtained. It should be noted that since the traversal is directed, specifically along the direction of the directed edge, that is, only the ToNodes associative container is used for traversal, if the FromNodes and ToNodes of the selected starting point are not empty, the graph depth may be negative.

[0078] Among them, traversing the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph specifically includes: starting from the starting point, traversing the directed graph using a breadth-first search algorithm, a depth-first search algorithm, or an A* search algorithm with weights to obtain the graph depth corresponding to each node in the directed graph.

[0079] The graph depth is the number of nodes traversed from the starting point to the node. For example, the graph depth of the starting point is marked as 0. The starting point traverses to node C after passing through 2 nodes, and the graph depth of node C is 3.

[0080] In S4, for each node, the minimum or maximum value of all graph depths corresponding to the node is selected as the number of layers of the node, that is, the layer number attribute is assigned to the node according to the maximum / minimum graph depth.

[0081] Specifically, the minimum or maximum value of all graph depths corresponding to the node is selected as the number of layers of the node, specifically including: if the node is a molecule node, the minimum value of all graph depths corresponding to the node is selected as the number of layers of the node; if the node is a path node, the maximum value of all graph depths corresponding to the node is selected as the number of layers of the node. By using the minimum graph depth of the molecule node as the number of layers, it is ensured that the molecule can be numbered when it first appears, and the maximum graph depth of the path node is used as the number of layers, so as to ensure that all molecules required for the reaction of the path node (i.e., the molecules on the left side of the reaction formula) have appeared when the path node is numbered.

[0082] As an example, this embodiment can take the molecular starting points corresponding to all the molecules in the first frame of the target chemical reaction as the starting point, and traverse the entire directed graph unidirectionally using graph traversal methods such as a breadth-first search algorithm, a depth-first search algorithm, or a weighted A* search algorithm, and record the graph depth of each node when it is traversed, and use the maximum graph depth or the minimum graph depth as the number of layers of the node.

[0083] After the number of layers of the nodes is determined in the above manner, the nodes will have the following characteristics: nodes with the same number of layers must be nodes of the same type, that is, nodes with the same number of layers are either molecular nodes or path nodes.

[0084] In S5, nodes with the same number of layers are placed in arrays or other associative containers that do not sort nodes, so that nodes with the same number of layers are grouped into the same layer, and nodes in the same layer do not have a sorting relationship. All layers are sorted in order from small to large or from large to small to determine the adjacent layers of each layer. A layer is randomly selected as the target layer. Considering the actual analysis requirements, the molecular nodes located in the same layer are selected as the target layer of the directed graph, and they are numbered sequentially. The numbers are assigned one by one in an increasing or decreasing manner. Each node in the target layer can be assigned an initial number starting from 1. After the numbering is completed, the initial number of each node in the target layer is accumulated along the directed edge to all the nodes connected to the node in the unnumbered adjacent layer (the initial number value of each node in the unnumbered adjacent layer is 0) to obtain the cumulative sum of each node in the adjacent layer, and then each node in the adjacent layer is sorted based on the value of the cumulative sum. Specifically, it can be sorted from large to small or from small to large, and the sorting results are re-numbered in the same direction as the target layer, and assigned an initial number. The above process is repeated until the numbering of all layers is completed and all nodes have initial numbers. Based on the connection relationship between the nodes, each node in each layer is numbered separately to obtain the initial number of each node in each layer.

[0085] Specifically, based on the connection relationship between the nodes, each node of each layer is numbered respectively to obtain the initial number of each node of each layer, which specifically includes:

[0086] (1) Select a layer as the target layer.

[0087] In this embodiment, a layer is randomly selected as the target layer.

[0088] (2) Sequentially number each node in the target layer to obtain an initial number for each node in the target layer.

[0089] In this embodiment, the sequential numbering can be performed in an ascending or descending manner, but it should be noted that the sequential numbering method used for each layer should be the same, that is, all layers are numbered in an ascending manner, or all layers are numbered in a descending manner.

[0090] (3) For each node of the adjacent layer of the target layer, based on the connection relationship between the nodes, the sum of the initial numbers of the nodes of the target layer connected to the node is used as the cumulative sum of the nodes; each node of the adjacent layer is sorted according to the cumulative sum, and each node of the adjacent layer is sequentially numbered based on the sorting result to obtain the initial number of each node of the adjacent layer.

[0091] Sort each node of the adjacent layers in descending order or from small to large according to the cumulative sum.

[0092] The sequence of adjacent layers is numbered in the same manner as the sequence of the target layer.

[0093] (4) Determine whether all layers have been numbered.

[0094] (5) If yes, then get the initial number of each node in each layer.

[0095] (6) If not, then the adjacent layer is taken as the target layer, and the layer adjacent to the adjacent layer and not yet numbered is taken as the adjacent layer, and the step of "for each node of the adjacent layer of the target layer, based on the connection relationship between the nodes, the sum of the initial numbers of the nodes of the target layer connected to the node is taken as the cumulative sum of the nodes" is returned.

[0096] Each node in each layer is numbered in the above manner to minimize the crossover of the connections in the final reaction network. The purpose of the initial numbering is to reduce the crossover of the connections between different layers in the final presentation and to ensure that the final numbering appears in increments rather than in a chaotic arrangement in the final presentation.

[0097] As an example, when the molecular nodes corresponding to all molecules in the first frame of the target chemical reaction are taken as the starting point, the molecular nodes corresponding to all molecules in the first frame constitute the first layer, and the molecular nodes of the first layer are numbered 1-n, where n is the total number of molecular nodes in the first layer. When a reaction path in the second layer consumes molecules initially numbered 1, 3, and 4, the cumulative sum of the path nodes corresponding to the reaction path is 1+3+4=8. Similarly, the cumulative sum of all path nodes in the second layer is calculated, and all path nodes in the second layer are sorted using the cumulative sum, and the path nodes in the second layer are renumbered as 1-m, where m is the total number of path nodes in the second layer. The above process is repeated until the numbering of all layers is completed to obtain the initial number of each node.

[0098] In S6, the hierarchical structure generated in S5 is numbered in sequence, that is, all nodes are renumbered based on the initial number of each node in each layer to obtain the final number of each node. Specifically, starting from the first layer, all nodes are assigned final numbers in sequence, and the final numbering no longer restarts at each layer. It is used to conveniently find and search for specific molecules or specific reaction paths, and present the final results in a more user-friendly format.

[0099] Specifically, all nodes are renumbered based on the initial number of each node in each layer to obtain the final number of each node, which specifically includes:

[0100] (1) Select the first layer as the sorting layer.

[0101] (2) For each node in the sorting layer, determine whether the node appears for the first time. If so, record the node as a non-appearing node; if not, record the node as an already appeared node; sort all non-appearing nodes according to the initial number, and based on the sorting result, sequentially number the non-appearing nodes starting from the target value to obtain the final number of the non-appearing nodes; use the final number of the node that is the same as the already appeared node as the final number of the already appeared node; if the sorting layer is the first layer, the target value is 0 or 1; if the sorting layer is a layer other than the first layer, the target value is the sum of the maximum value of the final number of the previous layer of the sorting layer and 1.

[0102] (3) Determine whether all layers have been numbered.

[0103] (4) If yes, then get the final number of each node.

[0104] (5) If not, the next layer of the sorting layer is used as the sorting layer, and the process returns to the step of “for each node in the sorting layer, determining whether the node appears for the first time”.

[0105] In this embodiment, when determining the final number of each node, all nodes can be sequentially numbered in the above manner to obtain the final number of all nodes; or the molecular nodes and path nodes can be sequentially numbered separately. In this case, all layers composed of molecular nodes are selected, and all molecular nodes are sequentially numbered in the above manner to obtain the final number of all molecular nodes; all layers composed of path nodes are selected, and all path nodes are sequentially numbered in the above manner to obtain the final number of all path nodes. Since the final numbers of molecular nodes and path nodes will overlap at this time, in order to further distinguish molecular nodes from path nodes, S is added to the final number of molecular nodes, and P is added to the final number of path nodes.

[0106] In S7, the nodes of each layer are arranged in the same way, which is arranged in rows, columns or concentric circles, wherein a horizontal row is a row, a vertical row is a column, and a concentric circle arrangement is arranged in concentric circles. Adjacent layers are arranged adjacently, and the number of layers is arranged in ascending order along a specific direction. The nodes of each layer are arranged in the order of initial numbers, and each node displays a final number. Based on the connection relationship between the nodes, the topologically connected nodes in two adjacent layers are connected by lines to obtain a reaction network of the target chemical reaction, so that the nodes are arranged in layers for display, and the nodes on the same layer are arranged in the order of initial numbers to reduce the crossing of lines, presenting a mesh connection diagram that is convenient for viewing the topological relationship of the reaction network.

[0107] In this embodiment, the number of molecules of each molecule and the number of reactions of each reaction path are used as weights to affect the node sorting process of the target layer in S5. Before sequentially numbering each node of the target layer, the post-processing method for generating the reaction force field simulation result of the reaction network in this embodiment also includes:

[0108] (1) Based on the reaction force field simulation results, the molecular number of each molecule and the reaction number of each reaction path are determined. The molecular number is the number of molecules in the final reaction product of the target chemical reaction, and the reaction number is the number of times the reaction path appears during the reaction process of the target chemical reaction.

[0109] (2) If all nodes in the target layer are molecular nodes, then each node in the target layer is sorted based on the number of molecules; if all nodes in the target layer are path nodes, then each node in the target layer is sorted based on the number of reactions.

[0110] When sorting, each node of the target layer is sorted based on the principle that the more molecules there are, the closer the node is to the middle, and each node of the target layer is sorted based on the principle that the more reactions there are, the closer the node is to the middle.

[0111] In this embodiment, parameters such as the number of molecules and the number of reactions can also be used as optional additional information and reflected in the reaction network finally generated. For example, the additional information is converted into text or color and displayed. Specifically, the display content of the molecule nodes corresponding to the molecules in the reaction network is adjusted based on the number of molecules, and the display content of the path nodes corresponding to the reaction paths in the reaction network is adjusted based on the number of reactions. The display content includes color or text.

[0112] In this embodiment, whether nodes are displayed can be screened according to user needs. Nodes selected as not to be displayed will not be displayed in the final reaction network, making the final result presentation more concise and presenting the final result in a more user-friendly format. This step can also be performed repeatedly to achieve multi-angle screening of reaction features.

[0113] The method of this embodiment can be implemented and run in the form of C++ program code.

[0114] Hereinafter, this embodiment gives an example to further illustrate the post-processing method of the reaction force field simulation result for generating a reaction network in this embodiment:

[0115] This example uses LAMMPS and ReaxFF reaction force field to simulate the chemical reaction of thermal decomposition of pentaerythritol tetraoctanoate, a lubricating oil base oil, at a specific temperature, and obtains the reaction force field simulation results. The reaction force field simulation results include a Bond file containing the adjacency relationship between atoms and a Dump file containing the atomic positions. The reaction force field simulation results are post-processed to analyze and identify the types of products and reactions that appear in the reaction, and present them as a network relationship diagram in order to analyze the high-temperature decomposition characteristic process of the lubricating oil base oil pentaerythritol tetraoctanoate, providing ideas for minimizing thermal decomposition in subsequent formula design.

[0116] The specific process of the post-processing method includes:

[0117] (1) Extract the substances (i.e., molecules) that appear in the reaction and the corresponding reaction paths, and count the number of molecules (i.e., the amount of substances) and the number of reactions as weights. Map this weight to color depth and draw it as the color of the nodes in the final output reaction network.

[0118] (2) Both molecule nodes and path nodes are constructed based on the information obtained in (1), with molecules as molecule nodes and reaction paths as path nodes. Each node includes two associated containers, FromNodes and ToNodes. For molecule nodes, FromNodes stores the path nodes corresponding to the reactions that produce the molecule, and ToNodes stores the path nodes corresponding to the reactions that consume the molecule. For path nodes, FromNodes stores the molecule nodes corresponding to the molecules on the left side of the reaction equation, and ToNodes stores the molecule nodes corresponding to the molecules on the right side of the reaction equation. By forming two associated containers, FromNodes and ToNodes, for each node, a reaction path topology network is constructed to obtain a directed graph.

[0119] (3) The starting point is selected as the molecular node corresponding to all the molecules contained in the first frame of the simulation. The entire directed graph is traversed along the reference direction of the ToNodes container in a breadth-first traversal manner, and the graph depth of the breadth-first traversal is given to each node. A numerical container is configured in each node to store the graph depth corresponding to each traversal of the node. The number of layers of the molecular node is configured as the minimum value in the numerical container, and the number of layers of the path node is configured as the maximum value in the numerical container.

[0120] (4) Sort the nodes of the first layer based on the molecular names of the molecules in the first frame of the simulation and start numbering from 1. Then calculate the cumulative sum of the nodes of the next layer along the reference direction of ToNodes. After sorting in ascending order according to the cumulative sum, renumber the nodes of the second layer from 1 until all layers are reordered and numbered to obtain the initial number of each node.

[0121] (5) Starting from the molecular node numbered 1 in the first layer, number the molecular nodes one by one. After the molecular nodes in each layer are numbered, the other molecular nodes are numbered with the subsequent numbers until all molecular nodes are assigned numbers. The path node processing method is consistent with this, and the final number of each node is obtained. The final number of the molecular node includes S, and the final number of the path node includes P.

[0122] (6) With one horizontal row as a row, let the nodes of each layer be arranged in rows, and the adjacent layers be arranged adjacently. The nodes of each layer are arranged in the order of the initial number, and each node displays the final number. The nodes are evenly distributed in the image interval. Based on the connection relationship between the nodes, the nodes of the two adjacent layers are connected to obtain a reaction network. When the number of node layers is consistent with the number of display layers, the weight of the node is mapped to the depth of its color. When the number of node layers is inconsistent with the number of display layers, its color will be specially marked. In particular, if the number of node layers of a molecule node is inconsistent with the number of display layers, it means that the molecule is generated by multiple reactions in different layers. The molecule node will no longer be marked and linked to the information of the reaction path that consumes the molecule in its ToNodes. If the number of node layers of a path node is inconsistent with the number of display layers, it means that the reaction raw materials required for the reaction path have not yet appeared. The path node will not be marked and linked to the information of the product of the reaction path in its ToNodes, nor will it be marked and linked to the information of the reaction raw materials that have not yet appeared in the FromNodes.

[0123] This example uses LAMMPS to perform simulation calculations, obtains reaction force field simulation results, processes reaction force field simulation results, constructs path nodes and molecular nodes, connects path nodes and molecular nodes with reference containers to form a topological network, and obtains a directed graph. The directed graph is layered and the number of node layers is calculated. The nodes in each layer are numbered and reordered, and all nodes are numbered in sequence. Draw and output the reaction network, such as Figure 3 The thermal decomposition characteristics were analyzed based on the reaction network.

[0124] It can be found that paths 1 to 15 are all reaction paths of the original substance. After confirming them one by one, it was found that they were basically ester group breakage. Therefore, it can be concluded that the main cause of failure of the lubricating oil base oil at this temperature is the ester group breakage. The reaction is thorough and the ester group will not repolymerize, which means that the failure is a permanent failure at this temperature. Based on this, it can be judged that the lubricating oil base oil cannot work at this temperature and pressure.

[0125] Among them, node 19 is carbon dioxide. All nodes are filtered based on the no-loop connection with node 19 to obtain a new reaction network, such as Figure 4 shown.

[0126] It can be found that carbon dioxide is mainly produced by reaction path 42, which is the thermal cracking reaction of octanoic acid, indicating that the lubricant base oil will be thermally decomposed at this temperature and release carbon dioxide gas. This analysis method can be further extended to the prediction of the usable working conditions of lubricants and the analysis of failure mechanisms, which can help researchers design better lubricant formulations.

[0127] The embodiment of the present application also provides an application scenario, which applies the above-mentioned reaction force field simulation result post-processing method for generating a reaction network. Specifically, the reaction force field simulation result post-processing method for generating a reaction network provided in the present embodiment can be applied in a reaction network display scenario. The reaction network display scenario includes a data acquisition link, a data processing link, and a result display link. The data acquisition link is used to obtain the reaction force field simulation result of the target chemical reaction, the data processing link is used to process the reaction force field simulation result to obtain the reaction network of the target chemical reaction, and the result display link is used to display the reaction network of the target chemical reaction to the user, so that the user can understand the target chemical reaction and study the reaction path of the target chemical reaction. The reaction force field simulation result post-processing method for generating a reaction network provided in the present embodiment belongs to the data processing link.

[0128] Example 2

[0129] Based on the same inventive concept, the embodiment of the present application also provides a post-processing device for generating reaction force field simulation results of a reaction network for realizing the above-mentioned post-processing method for generating reaction force field simulation results of a reaction network. The implementation scheme for solving the problem provided by the device is similar to the implementation scheme recorded in the above-mentioned method, so the specific limitations in the embodiment of the post-processing device for generating reaction force field simulation results of a reaction network provided below can refer to the limitations of the post-processing method for generating reaction force field simulation results of a reaction network in the above text, and will not be repeated here.

[0130] like Figure 5As shown, a post-processing device for generating a reaction force field simulation result of a reaction network is provided, and the post-processing device for generating a reaction force field simulation result of a reaction network comprises:

[0131] The data acquisition module M1 is used to acquire the reaction force field simulation result of the target chemical reaction; the reaction force field simulation result includes the atomic positions of atoms generated during the reaction process of the target chemical reaction and the adjacency relationship between atoms.

[0132] The data analysis module M2 is used to determine the molecules and reaction paths in the reaction process of the target chemical reaction based on the reaction force field simulation results; the reaction path is the path for mutual conversion between molecules.

[0133] The directed graph generation module M3 is used to use the molecule as the molecule node and the reaction path as the path node, and based on the connection relationship between the molecule and the reaction path, generate a directed edge for connecting the molecule node and the path node to obtain a directed graph.

[0134] The layer number determination module M4 is used to select several molecular nodes or several path nodes in the directed graph as starting points; for each of the starting points, traverse the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each of the nodes, select the minimum or maximum value of all graph depths corresponding to the node as the layer number of the node; the node is a molecular node or a path node; the graph depth is the number of nodes traversed when traversing from the starting point to the node.

[0135] The initial numbering module M5 is used to group nodes with the same number of layers into the same layer, and sort all layers in order from small to large or from large to small; based on the connection relationship between the nodes, each node of each layer is numbered respectively to obtain the initial number of each node of each layer.

[0136] The final numbering module M6 is used to renumber all nodes based on the initial number of each node in each layer to obtain the final number of each node.

[0137] The reaction network generation module M7 is used to arrange the nodes of each layer in the same way, with adjacent layers arranged adjacently, and the nodes of each layer are arranged in the order of initial numbers. Each node displays the final number, and based on the connection relationship between the nodes, the nodes of two adjacent layers are connected to obtain the reaction network of the target chemical reaction; the same way is to arrange in rows, columns or concentric circles.

[0138] Example 3

[0139] In an exemplary embodiment, a computer device is provided. The computer device may be a server or a terminal. The internal structure diagram thereof may be as follows: Figure 6 As shown. The computer device includes a processor, a memory, an input / output interface (Input / Output, referred to as I / O) and a communication interface. Among them, the processor, the memory and the input / output interface are connected through a system bus, and the communication interface is connected to the system bus through the input / output interface. Among them, the processor of the computer device is used to provide computing and control capabilities. The memory of the computer device includes a non-volatile storage medium and an internal memory. The non-volatile storage medium stores an operating system, a computer program and a database. The internal memory provides an environment for the operation of the operating system and the computer program in the non-volatile storage medium. The database of the computer device is used to store data to be processed. The input / output interface of the computer device is used to exchange information between the processor and an external device. The communication interface of the computer device is used to communicate with an external terminal through a network connection. When the computer program is executed by the processor, a post-processing method for generating a reaction force field simulation result of a reaction network is implemented.

[0140] Those skilled in the art will understand that Figure 6 The structure shown in the figure is only a block diagram of a part of the structure related to the solution of the present application, and does not constitute a limitation on the computer device to which the solution of the present application is applied. The specific computer device may include more or fewer components than those shown in the figure, or combine certain components, or have a different arrangement of components.

[0141] In an exemplary embodiment, a computer device is also provided, including: a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement the post-processing method for generating reaction force field simulation results of a reaction network as described in Example 1.

[0142] Example 4

[0143] An embodiment of the present application provides a computer-readable storage medium having a computer program stored thereon. When the computer program is executed by a processor, the method for post-processing reaction force field simulation results for generating a reaction network as described in Embodiment 1 is implemented.

[0144] Example 5

[0145] An embodiment of the present application provides a computer program product, including a computer program, which, when executed by a processor, implements the post-processing method for generating reaction force field simulation results of a reaction network as described in Example 1.

[0146] The technical features of the above embodiments may be combined arbitrarily. To make the description concise, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this specification.

[0147] This article uses specific examples to illustrate the principles and implementation methods of this application. The description of the above embodiments is only used to help understand the method and core ideas of this application. At the same time, for those skilled in the art, according to the ideas of this application, there will be changes in the specific implementation methods and application scope. In summary, the content of this specification should not be understood as limiting this application.

Claims

1. A post-processing method for generating a reaction force field simulation result of a reaction network, characterized in that: The reaction force field simulation result post-processing method for generating a reaction network comprises: Acquire a reaction force field simulation result of a target chemical reaction; the reaction force field simulation result includes the atomic positions of atoms generated during the reaction process of the target chemical reaction and the adjacency relationship between atoms; Determining the molecules and reaction paths in the reaction process of the target chemical reaction based on the reaction force field simulation results; the reaction paths are paths for mutual conversion between molecules; Taking the molecule as a molecule node and the reaction path as a path node, based on the connection relationship between the molecule and the reaction path, generating a directed edge for connecting the molecule node and the path node to obtain a directed graph; Selecting several molecular nodes or several path nodes in the directed graph as starting points; for each starting point, traversing the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each node, selecting the minimum or maximum value of all graph depths corresponding to the node as the number of layers of the node; the node is a molecular node or a path node; the graph depth is the number of nodes traversed when traversing from the starting point to the node; Nodes with the same number of layers are grouped into the same layer, and all layers are sorted in order of number of layers from small to large or from large to small; based on the connection relationship between nodes, each node of each layer is numbered respectively to obtain the initial number of each node of each layer; Renumber all nodes based on the initial number of each node in each layer to obtain the final number of each node; Arrange the nodes of each layer in the same way, with adjacent layers arranged adjacently, and the nodes of each layer are arranged in the order of initial numbers. Each node displays the final number, and based on the connection relationship between the nodes, connect the nodes of two adjacent layers to obtain the reaction network of the target chemical reaction; the same method is to arrange in rows, columns or concentric circles.

2. The method for post-processing reaction force field simulation results for generating a reaction network according to claim 1, characterized in that: Traversing the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph specifically includes: Starting from the starting point, the directed graph is traversed using a breadth-first search algorithm, a depth-first search algorithm, or an A* search algorithm with weights to obtain a graph depth corresponding to each node in the directed graph.

3. The method for post-processing reaction force field simulation results for generating a reaction network according to claim 1, characterized in that: Selecting the minimum or maximum value of all graph depths corresponding to the node as the number of layers of the node specifically includes: If the node is a molecular node, the minimum value of all graph depths corresponding to the node is selected as the number of layers of the node; If the node is a path node, the maximum value of all graph depths corresponding to the node is selected as the layer number of the node.

4. The method for post-processing reaction force field simulation results for generating a reaction network according to claim 1, characterized in that: Based on the connection relationship between nodes, each node in each layer is numbered respectively to obtain the initial number of each node in each layer, including: Select a layer as the target layer; Sequentially numbering each node of the target layer to obtain an initial number of each node of the target layer; For each node of the adjacent layer of the target layer, based on the connection relationship between the nodes, the sum of the initial numbers of the nodes of the target layer connected to the node is used as the cumulative sum of the nodes; each node of the adjacent layer is sorted according to the cumulative sum, and each node of the adjacent layer is sequentially numbered based on the sorting result to obtain the initial number of each node of the adjacent layer; Determine whether all layers have been numbered; If so, get the initial number of each node in each layer; If not, then the adjacent layer is taken as the target layer, and the layer adjacent to the adjacent layer and not yet numbered is taken as the adjacent layer, and the step of "for each node of the adjacent layer of the target layer, based on the connection relationship between the nodes, taking the sum of the initial numbers of the nodes of the target layer connected to the node as the cumulative sum of the nodes" is returned.

5. The method for post-processing reaction force field simulation results for generating a reaction network according to claim 4, characterized in that: Before sequentially numbering each node of the target layer, the reaction force field simulation result post-processing method for generating a reaction network further includes: Determine the number of molecules of each molecule and the number of reactions of each reaction path based on the reaction force field simulation result; the number of molecules is the number of the molecules in the final reaction product of the target chemical reaction; the number of reactions is the number of occurrences of the reaction path during the reaction process of the target chemical reaction; If all nodes in the target layer are molecule nodes, each node in the target layer is sorted based on the number of molecules; if all nodes in the target layer are path nodes, each node in the target layer is sorted based on the number of reactions.

6. The method for post-processing reaction force field simulation results for generating a reaction network according to claim 1, characterized in that: All nodes are renumbered based on the initial number of each node in each layer to obtain the final number of each node, including: Select the first layer as the sorting layer; For each node of the sorting layer, determine whether the node appears for the first time. If so, record the node as a non-appearing node; if not, record the node as an already appeared node; sort all the non-appearing nodes according to the initial number, and based on the sorting result, sequentially number the non-appearing nodes starting from the target value to obtain the final number of the non-appearing node; use the final number of the node that is the same as the already appeared node as the final number of the already appeared node; if the sorting layer is the first layer, the target value is 0 or 1; if the sorting layer is a layer other than the first layer, the target value is the sum of the maximum value of the final number of the previous layer of the sorting layer and 1; Determine whether all layers have been numbered; If so, get the final number of each node; If not, the next layer of the sorting layer is used as the sorting layer, and the process returns to the step of "for each node of the sorting layer, determining whether the node appears for the first time".

7. A post-processing device for generating reaction force field simulation results of a reaction network, characterized in that: The reaction force field simulation result post-processing device for generating a reaction network comprises: A data acquisition module, used to acquire a reaction force field simulation result of a target chemical reaction; the reaction force field simulation result includes the atomic positions of atoms generated during the reaction process of the target chemical reaction and the adjacency relationship between atoms; A data analysis module, for determining the molecules and reaction paths in the reaction process of the target chemical reaction based on the reaction force field simulation results; the reaction path is a path for mutual conversion between molecules; A directed graph generation module, used to use the molecule as a molecule node and the reaction path as a path node, and based on the connection relationship between the molecule and the reaction path, generate a directed edge for connecting the molecule node and the path node to obtain a directed graph; A layer number determination module, used for selecting a number of molecular nodes or a number of path nodes in the directed graph as starting points; for each of the starting points, traversing the directed graph from the starting point to obtain the graph depth corresponding to each node in the directed graph; for each of the nodes, selecting the minimum or maximum value of all graph depths corresponding to the node as the number of layers of the node; the node is a molecular node or a path node; the graph depth is the number of nodes traversed when traversing from the starting point to the node; The initial numbering module is used to group nodes with the same number of layers into the same layer, and sort all layers in the order of the number of layers from small to large or from large to small; based on the connection relationship between the nodes, each node in each layer is numbered respectively to obtain the initial number of each node in each layer; The final numbering module is used to renumber all nodes based on the initial number of each node in each layer to obtain the final number of each node; The reaction network generation module is used to arrange the nodes of each layer in the same way, with adjacent layers arranged adjacently, and the nodes of each layer are arranged in the order of initial numbers. Each node displays the final number, and based on the connection relationship between the nodes, the nodes of two adjacent layers are connected to obtain the reaction network of the target chemical reaction; the same way is to arrange in rows, columns or concentric circles.

8. A computer device comprising: A memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement the post-processing method for generating reaction force field simulation results of a reaction network as described in any one of claims 1 to 6.

9. A computer-readable storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, the post-processing method for generating reaction force field simulation results of a reaction network according to any one of claims 1 to 6 is implemented.

10. A computer program product, comprising a computer program, characterized in that When the computer program is executed by a processor, the post-processing method for generating reaction force field simulation results of a reaction network according to any one of claims 1 to 6 is implemented.

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