Method and device for constructing structural model of porous coordination polymer

Abstract

The invention relates to the technical field of polymer structure model construction methods and mathematical models, in particular to a porous coordination polymer structure model construction method and device, and the method comprises the steps: constructing an empowerment undirected connected graph based on read information of atoms and chemical bonds in organic ligands; calculating the diameter length of the graph and obtaining the diameter of the graph; calculating the centrality of each atom on the diameter, and taking the atom with the maximum centrality as a crosslinking growth starting point of the organic ligand; removing all edges which do not belong to the diameter in the graph, and starting to construct a cross-linking sub-graph of the organic ligand on the diameter from a cross-linking growth starting point; atoms at two ends of the diameter are respectively connected with a metal node, and the metal nodes and the cross-linked sub-graph of the organic ligand jointly form a structure model of a porous coordination polymer repetitive unit. The technical problem that the crystallinity and the film-forming property cannot be considered in the construction of the porous coordination polymer structure model is solved.

Description

Technical Field

[0001] The present invention relates to the technical fields of polymer structure model construction methods and mathematical models, and particularly relates to a method and device for constructing a structure model of a porous coordination polymer. Background Art

[0002] Porous coordination polymers are a class of crystalline porous materials composed of metal nodes and organic ligands connected by coordination bonds. Due to their rich pores, large specific surface area, and adjustable structures, they have excellent mass transfer properties and have important applications in fields such as separation, catalysis, and energy. However, there is a balance problem between crystallinity and film-forming ability in porous coordination polymers. High crystallinity endows the polymer with crystalline and uniform pores, which is beneficial to the improvement of various properties such as mass transfer. At the same time, the rigid framework structure caused by high crystallinity also makes it difficult to form a film. Reducing crystallinity improves the film-forming ability but sacrifices the crystalline pores and thus reduces the mass transfer performance. Currently, it is theoretically known that in a low-crosslinking system, to a certain extent, improving flexibility can simultaneously improve the film crystallization ability and film-forming ability.

[0003] Based on this, in order to better research and develop porous coordination polymers, a method for constructing a structure model of porous coordination polymers needs to be designed for the balance problem between crystallinity and film-forming ability. However, the existing technology lacks relevant structure model construction methods. Therefore, the present invention proposes a method and device for constructing a structure model of a porous coordination polymer to solve the technical problem that the construction of the structure model of a porous coordination polymer cannot take into account both crystallinity and film-forming ability. Summary of the Invention

[0004] The purpose of the present invention is to provide a method and device for constructing a structure model of a porous coordination polymer to solve the technical problem that the construction of the structure model of a porous coordination polymer cannot take into account both crystallinity and film-forming ability.

[0005] To achieve the above purpose, the present invention provides the following technical solutions:

[0006] A method for constructing a structure model of a porous coordination polymer, the method comprising:

[0007] Based on the information of atoms and chemical bonds in the read organic ligand, a weighted undirected connected graph G=(V, E) is constructed with V as the vertex set and E as the edge set;

[0008] Calculate the diameter length of graph G and obtain the diameter of graph G;

[0009] Calculate the centrality of each atom on the diameter of graph G, and take the atom with the maximum centrality as the crosslinking growth starting point of the organic ligand;

[0010] Remove all the edges in graph G that do not belong to the diameter, and construct a crosslinked subgraph of the organic ligand starting from the crosslinking growth starting point on the diameter of graph G;

[0011] Atoms at both ends of the diameter of graph G are respectively connected to a metal node, and the metal node and the cross-linked subgraph of the organic ligand together constitute the structural model of the repeating unit of the porous coordination polymer.

[0012] In some embodiments, based on the information of atoms and chemical bonds in the read organic ligand, a weighted undirected connected graph G=(V, E) is constructed with V as the vertex set and E as the edge set, specifically including:

[0013] Based on the information of atoms and chemical bonds in the read organic ligand, atoms are used as vertices and chemical bonds are used as edges to construct a weighted undirected connected graph G=(V, E), where: V is the vertex set composed of all atoms, E is the edge set composed of all chemical bonds, the weight of any edge in the edge set E is the bond length value of the corresponding chemical bond, and the sum of the weights of all edges connecting two vertices is used as the distance between the two vertices.

[0014] In some embodiments, calculating the diameter length of graph G and obtaining the diameter of graph G specifically includes:

[0015] Taking each atom in graph G as the target atom, calculating the shortest distance from the target atom to an atom other than the target atom, traversing all atoms other than the target atom, comparing the magnitudes of the shortest distances from each atom to the target atom, taking the maximum value among all the shortest distances as the diameter length of graph G, and taking the corresponding path as the diameter of graph G.

[0016] In some embodiments, calculating the centrality of each atom on the diameter of graph G specifically includes:

[0017] Calculating the relative degree centrality of all atoms on the diameter of graph G, and the relative degree centrality C of the i-th atom on the diameter of graph G u The calculation formula is:

[0018]

[0019] where: n is the total number of atoms in graph G, and x is the number of atoms directly connected to the u-th atom on the diameter through an edge in graph G.

[0020] In some embodiments, calculating the centrality of each atom on the diameter of graph G specifically includes:

[0021] Calculating the relative betweenness centrality of all atoms on the diameter of graph G, and the relative betweenness centrality C of the u-th atom on the diameter of graph G bu The calculation formula is:

[0022]

[0023] Where: n is the total number of atoms in graph G, s and t represent any two atoms in the vertex set V other than atom u, and σ st(u) represents the total number of shortest distance paths between atoms s and t, and σ st represents the total number of shortest distance paths between atoms s and t passing through atom u.

[0024] In some embodiments, calculating the centrality of each atom on the diameter of graph G specifically includes:

[0025] Calculating the relative closeness centrality of all atoms on the diameter of graph G. The relative closeness centrality C of the u-th atom on the diameter of graph G pu The calculation formula is:

[0026]

[0027] Where: n is the total number of atoms in graph G, and v is represented in set description method as {v|v ∈ V and v ≠ u}.

[0028] In some embodiments, constructing a cross-linked subgraph of the organic ligand starting from the cross-linking growth starting point on the diameter of graph G specifically includes:

[0029] Select an edge e i ∈ E in graph G. Using the Kruskal algorithm, the edges e i are selected in ascending order of weight value. When the weights of two or more edges are equal, one of them is randomly selected; first, the edge with the smallest weight value and directly connected to the cross-linking growth starting point is added to the cross-linked subgraph. Secondly, the edge with the smaller weight value is preferentially added to the cross-linked subgraph of graph G, so that there are no cycles in the constructed cross-linked subgraph, and it is ensured that the edges added to the cross-linked subgraph are not connected to the atoms at both ends of the diameter of graph G until all atoms in graph G are connected by at least one edge, and the cross-linked subgraph of the organic ligand is constructed.

[0030] The present invention also provides a device for constructing a structural model of a porous coordination polymer, and the device includes:

[0031] An organic ligand information reading unit for reading the information of atoms and chemical bonds in the organic ligand;

[0032] A graph G construction unit for constructing a weighted undirected connected graph G = (V, E) based on the information of atoms and chemical bonds in the read organic ligand;

[0033] A diameter and centrality calculation unit for calculating the diameter length of graph G and calculating the centrality of each atom on the diameter of graph G;

[0034] A cross-linked subgraph construction unit for removing all edges in graph G that do not belong to the diameter and constructing a cross-linked subgraph of the organic ligand starting from the cross-linking growth starting point on the diameter of graph G;

[0035] Final structural building unit for constructing a structural model of a repeating unit of a final porous coordination polymer.

[0036] The present invention also provides a computer device, including a memory, a processor, and a computer program stored on the memory and executable on the processor. When the processor executes the program, the steps of the method described above are implemented.

[0037] The present invention also provides a computer-readable storage medium, on which a computer program is stored. When the computer program is executed by a processor, the steps of the method described above are implemented.

[0038] The advantages of the method and device for constructing the structural model of the porous coordination polymer provided by the present invention are as follows: by constructing graph G and calculating the diameter of graph G, connecting the atoms at both ends of the diameter of graph G to a metal node respectively can improve the flexibility to a certain extent, further promote crystallization, and at the same time, the high flexibility promotes film formation; taking the atom with the largest centrality as the starting point for crosslinking growth to construct a crosslinked subgraph can crosslink the organic ligands to a certain extent, avoid over-crosslinking, and is more conducive to crystallization. The structural model of the repeating unit of the porous coordination polymer constructed by the present invention is composed of a crosslinked subgraph of metal nodes and organic ligands to jointly form the structural model of the repeating unit of the porous coordination polymer, solving the technical problem that the construction of the structural model of the porous coordination polymer cannot take into account both crystallinity and film formation. Extending the structural model of the repeating unit of the porous coordination polymer constructed by the present invention to the surrounding through periodic boundaries can form a complete structural model of the porous coordination polymer, and can construct the structural model of the porous coordination polymer formed by any metal and any organic ligand. In this way, using the method for constructing the structural model of the porous coordination polymer proposed by the present invention, constructing the structural model of the porous coordination polymer, inputting the structural model into MaterialStudio software, through kinetic relaxation and structural optimization, reducing the energy of the polymer system, and outputting the corresponding molecular structure file and molecular force field file, further molecular dynamics simulation and analysis can be performed to analyze the performance of the corresponding porous coordination polymer. Description of the Drawings

[0039] In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the following will briefly introduce the drawings required for use in the description of the embodiments or the prior art. Obviously, the drawings described below are only exemplary, and for those of ordinary skill in the art, without creative efforts, other implementation drawings can also be obtained according to the provided drawings.

[0040] The structures, ratios, sizes, etc. shown in this specification are only used to cooperate with the content disclosed in the specification for those familiar with this technology to understand and read, and are not used to limit the conditions for the implementation of the present invention. Therefore, they do not have substantial technical significance. Any modification of the structure, change in the ratio relationship, or adjustment of the size, without affecting the effects that the present invention can produce and the purposes that can be achieved, should still fall within the scope that can be covered by the technical content disclosed in the present invention.

[0041] Figure 1 It is a flowchart of a method for constructing a structural model of a porous coordination polymer provided by the present invention;

[0042] Figure 2 It is a schematic diagram of a weighted undirected connected graph G constructed based on all atomic information and chemical bond information of an organic ligand read in an embodiment of the present invention;

[0043] Figure 3 is Figure 2 A schematic diagram of a structural model of a repeating unit of a porous coordination polymer jointly composed of metal nodes and a cross-linked subgraph T;

[0044] Figure 4 It is a structural block diagram of a device for constructing a structural model of a porous coordination polymer provided by the present invention;

[0045] Figure 5 It is a structural block diagram of a computer device provided by the present invention. Detailed implementation manners

[0046] The technical solutions in the embodiments of the present invention will be clearly and completely described below in conjunction with the accompanying drawings and specific implementation manners. Obviously, the embodiments described below are only a part of the embodiments of the present invention, rather than all the embodiments. All other embodiments obtained by those of ordinary skill in the art based on the embodiments of the present invention without creative efforts shall fall within the scope of protection of the present invention.

[0047] Please refer to Figure 1 , Figure 1 It is a flowchart of a method for constructing a structural model of a porous coordination polymer provided by the present invention.

[0048] In a specific implementation manner, a method for constructing a structural model of a porous coordination polymer provided by the present invention includes the following steps:

[0049] S11: Based on the information of atoms and chemical bonds in the read organic ligand, with V as the vertex set and E as the edge set, construct a weighted undirected connected graph G=(V, E);

[0050] S12: Calculate the diameter length of graph G and obtain the diameter of graph G;

[0051] S13: Calculate the centrality of each atom on the diameter of graph G, and take the atom with the maximum centrality as the crosslinking growth starting point of the organic ligand;

[0052] S14: Remove all the edges in graph G that do not belong to the diameter, and construct the crosslinking subgraph T of the organic ligand starting from the crosslinking growth starting point on the diameter of graph G;

[0053] S15: Connect the atoms at both ends of the diameter of graph G to a metal node respectively, and the metal node and the crosslinking subgraph T of the organic ligand together constitute the structural model of the repeating unit of the porous coordination polymer.

[0054] In some embodiments, based on the information of atoms and chemical bonds in the read organic ligand, a weighted undirected connected graph G=(V, E) is constructed with V as the vertex set and E as the edge set, specifically including:

[0055] Based on the information of atoms and chemical bonds in the read organic ligand, taking atoms as vertices and chemical bonds as edges, a weighted undirected connected graph G=(V, E) is constructed, where: V is the vertex set composed of all atoms, E is the edge set composed of all chemical bonds, the weight of any edge in the edge set E is the bond length value of the corresponding chemical bond, and the sum of the weights of all the edges connecting two vertices is taken as the distance between the two vertices.

[0056] In some embodiments, calculate the diameter length of graph G and obtain the diameter of graph G, specifically including:

[0057] Take each atom in graph G as the target atom, calculate the shortest distance from the target atom to an atom other than the target atom, traverse all atoms other than the target atom, compare the magnitudes of the shortest distances from each atom to the target atom, take the maximum value among all the shortest distances as the diameter length of graph G, and take the corresponding path as the diameter of graph G.

[0058] In some embodiments, calculate the centrality of each atom on the diameter of graph G, specifically including:

[0059] Calculate the relative degree centrality of all atoms on the diameter of graph G. The relative degree centrality C of the i-th atom on the diameter of graph G u The calculation formula is:

[0060]

[0061] where: n is the total number of atoms in graph G, and x is the number of atoms directly connected to the u-th atom on the diameter through an edge in graph G.

[0062] In some embodiments, calculate the centrality of each atom on the diameter of graph G, specifically including:

[0063] Calculate the relative betweenness centrality of all atoms on the diameter of graph G. The relative betweenness centrality C of the u-th atom on the diameter of graph G bu The calculation formula is as follows:

[0064]

[0065] Where: n is the total number of atoms in graph G, s and t represent any two atoms in the vertex set V other than atom u, and σ st(u) represents the total number of shortest distance paths between atoms s and t, and σ st represents the total number of shortest distance paths between atoms s and t passing through atom u.

[0066] In some embodiments, calculating the centrality of each atom on the diameter of graph G specifically includes:

[0067] Calculate the relative closeness centrality of all atoms on the diameter of graph G. The relative closeness centrality C of the u-th atom on the diameter of graph G pu The calculation formula is as follows:

[0068]

[0069] Where: n is the total number of atoms in graph G, and v is represented in set description as {v|v ∈ V and v ≠ u}.

[0070] In some embodiments, constructing the cross-linked subgraph T of the organic ligand starting from the cross-linking growth starting point on the diameter of graph G specifically includes:

[0071] Select an edge e i ∈ E in graph G. Using the Kruskal algorithm, select the edge e i in ascending order of weight value. When the weights of two or more edges are equal, randomly select one of them; first, add the edge with the smaller weight value and directly connected to the cross-linking growth starting point to the subgraph T. Secondly, the edge with the smaller weight value is preferentially added to the subgraph T of graph G, so that there is no cycle in the subgraph T, and it is ensured that the edges added to the subgraph T are not connected to the atoms at both ends of the diameter of graph G until all atoms in graph G are connected by at least one edge, and the cross-linked subgraph T of the organic ligand is constructed.

[0072] Please refer to Figure 2 and Figure 3 , in a specific usage scenario, the organic ligand information reading unit 101 reads all atom information and chemical bond information of an organic ligand, and constructs the structural model of the corresponding porous coordination polymer from the organic ligand and any one or more metals, specifically including:

[0073] S21: Read the information of atoms and chemical bonds in an organic ligand through the organic ligand information reading unit 101. Take the atoms as vertices and the chemical bonds as edges, and construct a weighted undirected connected graph G=(V, E) as shown in Figure 2 through the graph G construction unit 102. Figure 2 There are ten atoms in total, denoted as v1, v2, v3... v10 respectively;

[0074] S22: Take the ten atoms in Figure 2 as target atoms respectively, calculate the shortest distance from the target atom to any atom other than the target atom, traverse all atoms other than the target atom, compare the magnitudes of the shortest distances from each atom to the target atom, and take the maximum value among all the shortest distances as Figure 2 the diameter length of, and the path where the diameter is located is v1 - v5 - v6 - v10;

[0075] S23: Calculate the relative degree centrality, relative betweenness centrality or relative closeness centrality of the four atoms on the Figure 2 diameter through the diameter and centrality calculation unit 103. The calculation results are shown in Table 1;

[0076] Table 1 Calculation results of relative degree centrality, relative betweenness centrality and relative closeness centrality in this embodiment

[0077] atom v1 v5 v6 v10 relative degree centrality 11 / 9 22 / 9 7 / 3 11 / 9 relative betweenness centrality 1 / 2 14 12 0 relative closeness centrality 3 / 20 9 / 43 9 / 44 3 / 19

[0078] After comparing the results in Table 1, the centrality of atom v5 is the largest. Therefore, select atom v5 as the cross-linking growth starting point of the organic ligand;

[0079] S24: Construct the cross-linked subgraph T of the organic ligand starting from the cross-linking growth starting point v5 on the Figure 2 diameter through the cross-linked subgraph construction unit 104. Specifically, it includes:

[0080] Select an edge e other than v1 - v5 - v6 - v10 in Figure 2 ∈E. Using the Kruskal algorithm, it is necessary to ensure that the edges added to the subgraph T are not connected to the atoms at both ends of the diameter of the graph G when constructing the cross-linked subgraph T. Therefore, the edge e i i ​Including: (v1, v2), (v2, v3), (v4, v5), (v2, v5), (v3, v7), (v3, v6), (v6, v7), (v4, v8), (v5, v8), (v8, v9), (v5, v9) are selected in ascending order of weight value. When the weights of two or more edges are equal, one of the edges is randomly selected. First, the edges (v4, v5), (v2, v5), (v5, v8), (v5, v9) with smaller weight values and directly connected to the crosslinking growth starting point are added to the subgraph T. Secondly, the edges with smaller weight values are preferentially added to the subgraph T of graph G, so that there are no cycles in the subgraph T until all atoms in graph G are connected by at least one edge. The crosslinked subgraph T of the organic ligand is constructed;

[0081] S25: Through the final structural building unit 105, the atoms v1 and v10 at both ends of the obtained diameter are respectively connected to a metal node. The metal node and the crosslinked subgraph T of the organic ligand together form the structural model of the repeating unit of the porous coordination polymer as Figure 3 shown.

[0082] So far, the structural model of the repeating unit of the porous coordination polymer is constructed. Subsequently, the structural model of the repeating unit of the porous coordination polymer constructed by the present invention can be extended to the surroundings through periodic boundaries, and a complete structural model of the porous coordination polymer can be formed. The structural model of the porous coordination polymer formed by any metal and any organic ligand can be constructed. In this way, using the method for constructing the structural model of the porous coordination polymer proposed by the present invention, the structural model of the porous coordination polymer is constructed. The structural model is input into the Material Studio software, and through kinetic relaxation and structural optimization, the energy of the polymer system is reduced, and the corresponding molecular structure file and molecular force field file are output, and further molecular dynamics simulation and analysis can be performed to analyze the performance of the corresponding porous coordination polymer.

[0083] In addition to the above method, the present invention also provides a device for constructing a structural model of a porous coordination polymer, as Figure 4 shown. The device includes:

[0084] The organic ligand information reading unit 101 is used to read the information of atoms and chemical bonds in the organic ligand;

[0085] The graph G construction unit 102 is used to construct a weighted undirected connected graph G=(V, E) with the information of atoms and chemical bonds read from the organic ligand, where V is the vertex set and E is the edge set;

[0086] The diameter and centrality calculation unit 103 is used to calculate the diameter length of graph G and calculate the centrality of each atom on the diameter of graph G;

[0087] The crosslinked subgraph construction unit 104 is used to remove all the edges in graph G that do not belong to the diameter, and construct a crosslinked subgraph T of the organic ligand starting from the crosslinked growth starting point on the diameter of graph G;

[0088] The final structure construction unit 105 is used to connect the atoms at both ends of the diameter of graph G to a metal node respectively, and jointly construct the structure model of the repeating unit of the final porous coordination polymer with the metal node and the organic ligand crosslinked subgraph T.

[0089] In one embodiment, the present invention further provides a computer device, which can be a server, and its internal structure diagram can be as Figure 5 shown. The computer device includes a processor, a memory, and a network interface connected through a system bus. The processor is used to provide computing power and control capabilities; the memory includes a storage medium and an internal memory; the storage medium includes programs, an operating system, and a database. The storage medium can be a memory, for example, it can be a volatile memory or a non-volatile memory, or it can include both volatile and non-volatile memories. The internal memory provides an environment for the operating system and programs in the storage medium to run. The processor of this computer device can be an integrated circuit chip, a general-purpose processor, a digital signal processor, an application-specific integrated circuit, or other logic devices. The processor reads the information in the storage medium and combines its hardware to complete the steps of the above method embodiments. The database of this computer device is used to store static and dynamic information data. The network interface of this computer device is used to communicate with external terminals through a network connection. When the program of this computer device is executed by the processor, it can implement the steps in the above method embodiments.

[0090] Those skilled in the art can understand that Figure 5 the structure shown in

[0091] is only a partial structure block diagram related to the solution of the present invention, and does not constitute a limitation on the computer device to which the solution of the present invention is applied. The specific computer device may include more or fewer components than those shown in the figure, or combine some components, or have different component arrangements.

[0092] For those of ordinary skill in the art, according to the idea of the embodiments of the present invention, there will be changes in the specific implementation manners and application scopes. In summary, the content of this specification should not be construed as a limitation on the present invention.

Claims

1. A method for constructing a structural model of a porous coordination polymer, characterized in that, The method includes: Based on the information of atoms and chemical bonds in the read organic ligand, taking V as the vertex set and E as the edge set, constructing a weighted undirected connected graph G=(V, E); Calculating the diameter length of graph G and obtaining the diameter of graph G; Calculating the centrality of each atom on the diameter of graph G, and taking the atom with the maximum centrality as the crosslinking growth starting point of the organic ligand; Removing all the edges in graph G that do not belong to the diameter, and constructing a crosslinked subgraph of the organic ligand starting from the crosslinking growth starting point on the diameter of graph G; Connecting the atoms at both ends of the diameter of graph G to a metal node respectively, and the metal node and the crosslinked subgraph of the organic ligand jointly constitute the structural model of the repeating unit of the porous coordination polymer.

2. The method for constructing a structural model of a porous coordination polymer according to claim 1, characterized in that, Constructing the weighted undirected connected graph G=(V, E) specifically includes: Based on the information of atoms and chemical bonds in the read organic ligand, taking atoms as vertices and chemical bonds as edges, constructing a weighted undirected connected graph G=(V, E), where: V is the vertex set composed of all atoms, E is the edge set composed of all chemical bonds, the weight of any edge in the edge set E is the bond length value of the corresponding chemical bond, and the sum of the weights of all the edges connecting two vertices is taken as the distance between the two vertices.

3. The method for constructing a structural model of a porous coordination polymer according to claim 1, characterized in that, Calculating and obtaining the diameter of the graph G specifically includes: Taking each atom in graph G as the target atom, calculating the shortest distance from the target atom to an atom other than the target atom, traversing all atoms other than the target atom, comparing the magnitudes of the shortest distances from each atom to the target atom, taking the maximum value among all the shortest distances as the diameter length of graph G, and taking the corresponding path as the diameter of graph G.

4. The method for constructing a structural model of a porous coordination polymer according to claim 1, wherein, Calculating the relative degree centrality of all atoms on the diameter of graph G specifically includes: The relative degree centrality C of the i-th atom on the diameter of graph G u The calculation formula is as follows: In the formula: n is the total number of atoms in graph G, and x is the number of atoms directly connected to the u-th atom on the diameter in graph G by an edge.

5. The method for constructing a structural model of a porous coordination polymer according to claim 1, wherein Calculating the relative betweenness centrality of all atoms on the diameter of graph G specifically includes: The relative betweenness centrality C of the u-th atom on the diameter of graph G bu The calculation formula is as follows: In the formula: n is the total number of atoms in graph G, s and t represent any two atoms in vertex set V except atom u, and σ st(u) represents the total number of shortest distance paths between atoms s and t, and σ st represents the total number of shortest distance paths between atoms s and t passing through atom u.

6. The method for constructing a structural model of a porous coordination polymer according to claim 1, characterized in that, Calculating the relative closeness centrality of all atoms on the diameter of graph G specifically includes: The relative closeness centrality C of the u-th atom on the diameter of graph G pu The calculation formula is as follows: In the formula: n is the total number of atoms in graph G, and v is represented by the set description method as {v|v∈V and v≠u}.

7. A method for constructing a structural model of a porous coordination polymer according to claim 1, characterized in that, Constructing a crosslinked subgraph of the organic ligand starting from the crosslinking growth starting point on the diameter of the graph G specifically includes: Select an edge e in graph G i ∈ E. Using the Kruskal algorithm, edge e i is selected in ascending order of weight value. When there are two or more edges with equal weight values, one of them is randomly selected; the edge with the smallest weight value and directly connected to the cross-linking growth starting point is added to the cross-linked subgraph first. Secondly, the edge with the smaller weight value is preferentially added to the cross-linked subgraph of graph G, so that the constructed cross-linked subgraph has no cycles, and it is ensured that the edges added to the cross-linked subgraph are not connected to the atoms at both ends of the diameter of graph G until all atoms in graph G are connected by at least one edge, and the construction of the cross-linked subgraph of the organic ligand is completed.

8. A device for constructing a structural model of a porous coordination polymer, characterized in that, The device includes: An organic ligand information reading unit for reading the information of atoms and chemical bonds in the organic ligand; A graph G construction unit for constructing a weighted undirected connected graph G=(V, E) based on the information of atoms and chemical bonds in the read organic ligand; A diameter and centrality calculation unit for calculating the diameter length of graph G and calculating the centrality of each atom on the diameter of graph G; A crosslinked subgraph construction unit for removing all the edges in graph G that do not belong to the diameter, and taking the crosslinking growth starting point of the organic ligand as the starting point to construct a crosslinked subgraph of the organic ligand on the diameter of graph G; A final structure construction unit for constructing the structural model of the repeating unit of the final porous coordination polymer.

9. A computer device, comprising a memory, a processor, and a computer program stored on the memory and executable on the processor, wherein When the processor executes the program, it implements the steps of the method according to any one of claims 1 to 7.

10. A computer-readable storage medium having a computer program stored thereon, characterized in that, When the computer program is executed by the processor, it implements the steps of the method according to any one of claims 1 to 7.

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