Information processing method, data structure, information processing system, and information processing program

Abstract

An information processing method executed by an information processing device, said method comprising registering electronic state information, structural data, and chemical species name information in association with each other as chemical species management information on the basis of reaction pathway information representing an elementary reaction pathway in which one or more products are generated from one or more reactants via a transition state and for each chemical species constituting each of the reactants and the products, the electronic state information being related to the electronic state of the chemical species, the structural data being related to the structure of the chemical species, and the chemical species name information being represented by a character string composed of a molecular formula and an identification number of the chemical species.

Description

Information processing method, data structure, information processing system, and information processing program

[0001] FIELD Embodiments of the present invention relate to an information processing method, a data structure, an information processing system, and an information processing program.

[0002] A technology has been disclosed in which chemical species contained in reactants and products in a reaction pathway are managed as electronic data and used for simulations, etc. For example, a technology has been disclosed in which bonds that change within the chemical structures of reaction reagents and products are represented as bonds in the reagents and bonds in the products, and then encoded and managed.

[0003] However, in the prior art, suitable identification information is not assigned to chemical species and managed, and the information is not managed in a manner that allows it to be suitably used as electronic data.

[0004] Special Publication No. 2023-545891

[0005] The present invention has been made in view of the above, and aims to provide an information processing method, a data structure, an information processing system, and an information processing program that can manage reactants and chemical species contained in products in a reaction pathway in a manner that makes them suitable for use as electronic data.

[0006] An information processing method according to an embodiment is an information processing method executed by an information processing device, and based on reaction path information representing an elementary reaction path in which one or more products are produced from one or more reactants via a transition state, for each chemical species constituting the reactants and the products, electronic state information relating to the electronic state of the chemical species, structural data relating to the structure of the chemical species, and chemical species name information represented by a character string consisting of the molecular formula and identification number of the chemical species are associated and registered in chemical species management information.

[0007] FIG. 1 is an explanatory diagram of an example of an information processing system according to an embodiment. FIG. 2 is an explanatory diagram of an example of an input structure. FIG. 3 is an explanatory diagram of an example of a search result for a first elementary reaction path. FIG. 4 is an explanatory diagram of an example of a transition state classification process performed by a transition state identification unit. FIG. 5 is a schematic diagram of an example of a display image of a classification result performed by a display control unit. FIG. 6 is a schematic diagram of an example of a display image of a classification result performed by a display control unit. FIG. 7 is an explanatory diagram of an example of reaction path information. FIG. 8 is a schematic diagram of an example of a data configuration of chemical species management information. FIG. 9 is a schematic diagram of an example of a data configuration of elementary reaction management information. FIG. 10 is a schematic diagram of an example of a reaction path image. FIG. 11 is a schematic diagram of an example of a reaction path image. FIG. 12 is a schematic diagram of an example of reaction path information converted into a format recognizable by chemical simulation software. FIG. 13A is a schematic diagram of an example of simulation information. FIG. 13B is a schematic diagram of an example of simulation information. FIG. 14 is a sequence diagram illustrating an example of the flow of information processing executed in a data processing system. FIG. 15 is a flowchart illustrating an example of the flow of information processing executed by an information processing system. FIG. 16 is a diagram showing the hardware configuration.

[0008] Hereinafter, embodiments of an information processing method, a data structure, an information processing system, and an information processing program will be described in detail with reference to the accompanying drawings.

[0009] FIG. 1 is an explanatory diagram of an example of a data processing system 1 according to this embodiment.

[0010] The data processing system 1 includes an information processing system 10 and a simulation system 16. The information processing system 10 and the simulation system 16 are connected to each other so as to be able to communicate with each other via a network or the like.

[0011] The information processing system 10 is a system for managing chemical species contained in reactants and products included in reaction pathways of elementary reactions as electronic data. The information processing system 10 is composed of one or more information processing devices. In other words, the information processing system 10 is composed of one or more dedicated or general-purpose computers.

[0012] The information processing system 10 includes a communication unit 11, an input unit 12, an output unit 13, a storage unit 14, and a control unit 15. The communication unit 11, the input unit 12, the output unit 13, the storage unit 14, and the control unit 15 are communicatively connected via a bus or the like.

[0013] The communication unit 11 communicates with other information processing systems via a network or the like. The input unit 12 accepts various operations by a user. The output unit 13 outputs various information. The output unit 13 is a display that displays various information, a speaker that outputs various sounds, etc. At least one of the input unit 12 and the output unit 13 may be configured to be provided outside the information processing system 10 and connected to the control unit 15 so as to be able to communicate with it.

[0014] The storage unit 14 stores various types of data. In this embodiment, the storage unit 14 stores chemical species management information 14A and elementary reaction management information 14B. The chemical species management information 14A and elementary reaction management information 14B will be described in detail later.

[0015] The storage unit 14 is, for example, a random access memory (RAM), a semiconductor memory element such as a flash memory, a hard disk, an optical disk, etc. The storage unit 14 may be a storage device provided outside the information processing system 10. Furthermore, at least a portion of the information stored in the storage unit 14 may be stored in a storage device provided outside the information processing system 10. Furthermore, the storage unit 14 may be a storage medium that stores or temporarily stores programs and various pieces of information after downloading them via a local area network (LAN), the Internet, etc.

[0016] The control unit 15 executes information processing in the information processing system 10. The control unit 15 is realized by one or more processors. For example, the control unit 15 may be realized by causing a processor such as a central processing unit (CPU) to execute a program, that is, by software.

[0017] The control unit 15 includes a reception unit 15A, an input structure generation unit 15B, a search unit 15C, a transition state identification unit 15D, a display control unit 15E, a reaction path information generation unit 15F, a first registration control unit 15G, a second registration control unit 15H, a reception unit 15I, a display control unit 15J, and a simulation execution instruction unit 15K.

[0018] The reception unit 15A, input structure generation unit 15B, search unit 15C, transition state identification unit 15D, display control unit 15E, reaction path information generation unit 15F, first registration control unit 15G, second registration control unit 15H, reception unit 15I, display control unit 15J, and simulation execution instruction unit 15K are realized by one or more processors. For example, each of the above units may be realized by causing a processor such as a CPU to execute a program, i.e., by software. Each of the above units may be realized by a processor such as a dedicated IC (integrated circuit), i.e., by hardware. Each of the above units may be realized by a combination of software and hardware. When multiple processors are used, each processor may realize one of the units, or two or more of the units.

[0019] Furthermore, at least one of the above-mentioned components included in the control unit 15 may be mounted on an external information processing device such as an external system communicatively connected to the information processing system 10 via a network or the like.

[0020] The receiving unit 15A receives the designation of one or more reactants by the user, and the designation of reactants to be used in generating reaction path information to be generated by the reaction path information generating unit 15F, which will be described later.

[0021] The user operates the input unit 12 to input three-dimensional structure data representing the three-dimensional structure of a reactant to be used in generating reaction path information. For example, the control unit 15 displays, on the output unit 13, a list of three-dimensional structures of chemical species represented by three-dimensional structure data registered in the chemical species management information 14A (described later). The user operates the input unit 12 to select a desired three-dimensional structure from the displayed three-dimensional structures. Alternatively, the user may input the three-dimensional structure by operating a touch panel or the like. The receiving unit 15A receives the three-dimensional structure data of the three-dimensional structure selected or input by the user as the specified reactant.

[0022] The input structure generating unit 15B generates an input structure of the reactant received by the receiving unit 15A.

[0023] The input structure is information that specifies parameters such as the distance between the centers of gravity of the reactants and the rotation angle of the reactants for the specified reactants.

[0024] 2 is an explanatory diagram of an example of the input structure 20. For example, assume that the receiving unit 15A receives the designation of one reactant. In this case, the input structure generation unit 15B generates the received reactant as the input structure 20. On the other hand, assume that the receiving unit 15A receives the designation of multiple reactants. In this case, the receiving unit 15A generates the input structure 20 that specifies the received multiple reactants and parameters between the received multiple reactants.

[0025] 2 shows an example in which the receiving unit 15A receives the designation of reactant A and reactant B. In this case, the input structure generating unit 15B generates a plurality of input structures 20 in which different parameters are assigned to each combination of reactant A and reactant B.

[0026] When there are two reactants, the parameters are the distance between the centers of gravity of reactant A and reactant B, the rotation angle around the center of gravity of each of reactant A and reactant B, etc. The rotation angle is an angle expressed in polar coordinate format, and is represented by θ and Φ. The input structure generation unit 15B generates multiple input structures 20 with different values ​​for at least some of the multiple types of parameters for the multiple reactants received by the reception unit 15A.

[0027] 2 shows, as an example of the input structure 20, a plurality of input structures 20A and 20B having different parameter values ​​for reactant A and reactant B. When reactant molecules are bulky and atoms of multiple reactants overlap, the input structure generation unit 15B may set the distance between the centers of gravity adjusted so that the interatomic distance is equal to or greater than a threshold value. This threshold value is, for example, 0.5 angstroms, but is not limited to this value. Furthermore, the input structure generation unit 15B may generate two or more types of input structures 20 for one type of reactant combination, and the number of generated input structures 20 is not limited to two.

[0028] Returning to FIG. 1, the explanation will be continued.

[0029] The search unit 15C searches for a plurality of first elementary reaction paths in which a product is generated from an input structure 20 of one or a plurality of reactants via a transition state, and in which at least one of the transition state and the product is different. The search unit 15C searches for a plurality of first elementary reaction paths for each input structure 20 generated by the input structure generation unit 15B. In detail, it is assumed that the input structure generation unit 15B has generated a plurality of input structures 20 having the same combination of reactants but different parameter values. In this case, the search unit 15C searches for a plurality of first elementary reaction paths for each of these plurality of input structures 20.

[0030] The first elementary reaction pathway is an elementary reaction pathway generated from the input structure 20. That is, the first elementary reaction pathway is an elementary reaction pathway in which a product is produced from a reactant defined by the input structure 20 via a transition state.

[0031] The search unit 15C may use a known reaction path search method to search for a plurality of first elementary reaction paths from the input structure 20. Known reaction path search methods include, but are not limited to, FSM (freezing string method), GSM (registered trademark) (growing string method), SSM (single-ended growing string method), and the like.

[0032] Furthermore, for structural optimization used during search by the search unit 15C, for example, CAM-B3LYP / def2-SVP or the like may be used as the functional and basis function set.

[0033] The searching unit 15C may exclude from the first elementary reaction pathways obtained by the search any first elementary reaction pathway that includes zero products.

[0034] 3 is an explanatory diagram of an example of a search result for the first elementary reaction pathway 22. The search unit 15C searches, for example, from one type of input structure 20, for a plurality of first elementary reaction pathways 22 that differ in at least one of the transition state TS and the product structure 24. The product structure 24 includes one or more products, and when it includes multiple products, it is data with defined parameters. The parameters are the same as those described above.

[0035] Returning to FIG. 1, the explanation will be continued.

[0036] The transition state identification unit 15D identifies a plurality of transition states TS having activation energies equal to or less than a threshold value from among a plurality of transition states TS included in a plurality of first elementary reaction pathways 22 searched for by the search unit 15C. A predetermined value may be set as the threshold value in advance, and the threshold value may be changeable as appropriate by a user's operation instruction via the input unit 12, etc.

[0037] In the present embodiment, the transition state identification unit 15D classifies into a plurality of groups the plurality of transition states TS included in the plurality of first elementary reaction pathways 22 searched for by the search unit 15C for each input structure 20. In detail, the transition state identification unit 15D classifies the plurality of transition states TS included in the plurality of first elementary reaction pathways 22 into a plurality of groups for each transition state TS that produces a product of a product structure 24 having the same chemical structure expressed by SMILES (Simplified Molecular Input Line entry System).

[0038] FIG. 4 is an explanatory diagram of an example of a classification process of the transition state TS by the transition state identification unit 15D.

[0039] For example, consider a situation in which the search unit 15C searches for multiple first elementary reaction paths 22 that differ in at least one of the transition state TS and the product generation structure 24 (generation structure 24A to generation structure 24C, etc.) for each of multiple types of input structures 20 (20A to input structure 20C, etc.) that include reactant A and reactant B and have different parameter values.

[0040] It is also assumed that the product structures 24A and 24B have the same chemical structure, expressed in SMILES notation, of the product contained in the product structure 24.

[0041] In this case, the transition state identification unit 15D groups the transition states TSa, TSb, and TSc, which are the transition states TS generated by each of the generated structures 24A and 24B, which have the same chemical structure expressed in SMILES notation, into one group Ga. Similarly, the transition state identification unit 15D groups the transition states TSd and TSe generated by the generated structure 24C, which have the same chemical structure expressed in SMILES notation, into one group Gb. Groups Ga and Gb are examples of group G.

[0042] At this time, the transition state identification unit 15D may group the transition states TS included in each of multiple first elementary reaction pathways 22 in which the input structure 20 and the generated structure 24 expressed in SMILES notation have the same chemical structure into the same group G.

[0043] It is preferable that the transition state identification unit 15D deletes, from the plurality of first elementary reaction pathways 22 searched by the search unit 15C, first elementary reaction pathways 22 having a production energy of 5 eV or more and first elementary reaction pathways 22 in which the reactants and products have the same chemical structures in SMILES notation, and then performs the above-mentioned grouping process on the remaining plurality of first elementary reaction pathways 22.

[0044] Next, the transition state identifying unit 15D identifies a first predetermined number of groups G in descending order of activation energy of the transition states TS from the classified multiple groups G. Then, the transition state identifying unit 15D identifies a second predetermined number of transition states TS in descending order of activation energy from each of the identified groups G as multiple transition states TS whose activation energies are equal to or less than the threshold value.

[0045] Specifically, the transition state identification unit 15D identifies the transition state TS with the lowest activation energy among the transition states TS belonging to each of the classified groups G as a representative value of the group G to which the transition state TS belongs. Then, the transition state identification unit 15D identifies a first predetermined number of groups G from among the classified groups G in order of lowest activation energy represented by the representative value. The first predetermined number is, for example, 5, but is not limited to this number. The first predetermined number may be changeable as appropriate by a user's operation instruction via the input unit 12, etc.

[0046] Then, the transition state identifying unit 15D identifies a second predetermined number of transition states TS belonging to the identified first predetermined number of groups G in order of decreasing activation energy. The second predetermined number is, for example, 3, but is not limited to this number. The second predetermined number may be appropriately changeable by a user's operation instruction via the input unit 12, etc.

[0047] Through these processes, the transition state identifying unit 15D identifies multiple transition states TS whose activation energies are equal to or less than the threshold. For example, if the first predetermined number is 5 and the second predetermined number is 3, the transition state identifying unit 15D identifies 15 transition states TS whose activation energies are equal to or less than the threshold. Note that, if the number of groups G obtained by the grouping process is less than the first predetermined number, the transition state identifying unit 15D may increase the value of the second predetermined number so as to identify at least the predetermined number of transition states TS whose activation energies are equal to or less than the threshold. Furthermore, if the group G includes a group G whose number of transition states TSs belonging to the group G is less than the second predetermined number, the transition state identifying unit 15D may increase the value of the first predetermined number so as to identify at least the predetermined number of transition states TS whose activation energies are equal to or less than the threshold.

[0048] By performing the above-mentioned grouping process, the transition state identification unit 15D identifies transition states TS whose activation energy is below the above-mentioned threshold, thereby preventing only transition states TS that result in the same generated structure 24 from being identified as transition states TS whose activation energy is below the above-mentioned threshold.

[0049] Furthermore, by the transition state identification unit 15D identifying a transition state TS having an activation energy equal to or less than the threshold, it is possible to efficiently identify a transition state TS in which the reaction is likely to proceed and a product is likely to be obtained, from among the transition states TS included in the searched first elementary reaction pathway 22. Furthermore, by the transition state identification unit 15D identifying a transition state TS having an activation energy equal to or less than the threshold, it is possible to reduce the processing time of the reaction pathway information control unit 15F, the first registration control unit 15G, the second registration control unit 15H, etc., which will be described later.

[0050] In addition, if the transition state identification unit 15D is unable to identify a transition state TS whose activation energy is below a threshold value from the multiple transition states TS included in the multiple first elementary reaction pathways 22 searched by the search unit 15C, the control unit 15 may interrupt information processing.

[0051] Returning to FIG. 1, the explanation will be continued.

[0052] The display control unit 15E displays the classification result of the grouping process performed by the transition state identification unit 15D on the output unit 13. The classification result is a result of classifying the multiple transition states TS included in the multiple first elementary reaction pathways 22 identified for each input structure 20 into multiple groups G for each transition state TS that produces a product of a generation structure 24 with the same chemical structure expressed in SMILES notation.

[0053] 5 and 6 are schematic diagrams showing examples of display images of the classification results by the display control unit 15E.

[0054] FIG. 5 is a schematic diagram of an example of a first image 40 representing the classification result.

[0055] The display control unit 15E displays a first image 40 on the output unit 13. The first image 40 includes a schematic input structure image 30, a schematic product structure image 32, a schematic transition state image 34, and a connecting line 36.

[0056] The schematic input structure image 30 is an image that schematically represents the input structure 20 of a reactant included in each of the first elementary reaction pathways 22 searched for by the search unit 15C. For example, the schematic input structure image 30 is an image that schematically represents the three-dimensional structure of a reactant included in the input structure 20. The schematic input structure image 30 may also include a character string that expresses the chemical structure of a reactant included in the input structure 20 using SMILES notation. Similarly, the schematic product structure image 32 may include a character string that expresses the chemical structure of a product included in the generated structure 24 using SMILES notation.

[0057] The schematic product structure image 32 is an image that schematically represents the product structure 24 of the product included in each of the first elementary reaction pathways 22 searched for by the search unit 15C. For example, the schematic product structure image 32 is an image that schematically represents the three-dimensional structure of the product included in the product structure 24. Furthermore, the schematic product structure image 32 may include a chemical structure of the product included in the product structure 24 expressed in SMILES notation.

[0058] The schematic transition state image 34 is an image that schematically represents the transition state TS included in each of the first elementary reaction pathways 22 searched for by the search unit 15 C. For example, the schematic transition state image 34 is an image that schematically represents the three-dimensional structure of the transition state TS.

[0059] The connection line 36 is a line image that connects the schematic transition state image 34 along the reaction path represented by the first elementary reaction path 22. In detail, the connection line 36 is a line image that connects the schematic transition state image 34, the schematic product structure image 32 of the product structure 24 represented by the first elementary reaction path 22, and the schematic input structure image 30 of the input structure 20 represented by the first elementary reaction path 22.

[0060] Figure 5 shows an example of a first image 40 including the five first elementary reaction paths 22 described using Figure 4. Therefore, an example is shown in which each first elementary reaction path 22 includes an input structure 20 represented by any one of input structures 20A to 20C, a transition state TS represented by any one of transition states TSa to TSe, and a second image 42 represented by any one of generating structures 24A to 24C. Figure 5 also shows an example of a first image 40 including a schematic input structure image 30 representing the input structure 20, a schematic product structure image 32 representing the generating structure 24, a schematic transition state image 34 representing the transition state TS, and a connecting line 36 between them.

[0061] As described with reference to FIG. 4, the input structures 20A to 20C have the same chemical structure expressed in SMILES notation. Furthermore, the generated structures 24A to 24B have the same chemical structure expressed in SMILES notation. Therefore, through the grouping process, the transition states TSa, TSb, and TSc are grouped into group Ga, and the transition states TSd and TSe are grouped into group Gb. The display control unit 15E may further display a line image surrounding the transition states TS belonging to the same group G.

[0062] FIG. 6 is a schematic diagram of an example of a second image 42 representing the classification result.

[0063] The second image 42 is an image that schematically shows the transition states TS that are included in each of the multiple first elementary reaction pathways 22 searched for by the search unit 15C and that have been subjected to the grouping process by the transition state identification unit 15D. In detail, the second image 42 is an image in which the schematic transition state image 34, the schematic product structure image 32, and the schematic input structure image 30 are connected by a connecting line 36. The schematic transition state image 34 included in the second image 42 is an image that schematically shows the transition state TS with the smallest activation energy among the multiple transition states TS that belong to group G.

[0064] 6 , the second image 42 includes, as a schematic transition state image 34 of the transition state TS belonging to group Gb, a schematic transition state image 34 of the transition state TSe having the smallest activation energy among the transition states TSe and TSd belonging to group Gb. The second image 42 also includes, as a schematic transition state image 34 of the transition state TS belonging to group Ga, a schematic transition state image 34 of the transition state TSa having the smallest activation energy among the transition states TSa, TSb, and TSc belonging to group Ga.

[0065] For example, after the transition state identification unit 15D identifies a transition state TS, when a user issues an instruction to display the identified transition state TS by operating the input unit 12, the display control unit 15E displays a first image 40 on the output unit 13. Then, when a user issues an instruction to display the grouping process result of the transition state TS by operating the input unit 12, the display control unit 15E displays a second image 42 on the output unit 13.

[0066] By displaying the first image 40 and the second image 42 on the output unit 13 by the display control unit 15E, the grouping results of the first elementary reaction pathway 22 and the transition state TS searched based on the specified reactant can be provided to the user in a confirmable manner.

[0067] Returning to FIG. 1, the explanation will be continued.

[0068] The reaction path information generating unit 15F generates, as reaction path information, virtual reaction path information representing a plurality of virtual reaction paths passing through the plurality of transition states TS identified by the transition state identifying unit 15D.

[0069] The reaction path information generator 15F performs an IRC (Intrinsic Reaction Coordinate) calculation for each of the transition states TS identified by the transition state identification unit 15D, each of which has an activation energy equal to or less than a threshold value. Through the IRC calculation, the reaction path information generator 15F generates a plurality of hypothetical reaction paths that pass through the transition states TS identified by the transition state identification unit 15D.

[0070] For the IRC calculation, known computational chemistry software for calculating a reaction path from the transition state TS may be used. Examples of such known software include, but are not limited to, Gaussian (manufactured by Gaussian Corporation). It is preferable to set the calculation level of the quantum chemistry calculation during the IRC calculation higher than the calculation level during the search process for the first elementary reaction path 22 by the search unit 15C. Specifically, the calculation level of the quantum chemistry calculation during the IRC calculation is preferably set to, for example, CAM-B3LYP / def2-TZVPP.

[0071] Then, the reaction path information generating unit 15F generates virtual reaction path information representing the generated virtual reaction path as reaction path information to be registered in the chemical species management information 14A and the elementary reaction management information 14B.

[0072] FIG. 7 is an explanatory diagram of an example of the reaction path information 25.

[0073] For example, assume that the transition state TS identified by the transition state identification unit 15D is a transition state TSa and a transition state TSe. In this case, the reaction path information generation unit 15F performs an IRC calculation for each of the identified transition states TSa and TSe. Through the IRC calculation, the transition state identification unit 15D generates multiple hypothetical reaction paths 23 that pass through each of the identified transition states TSa and TSe. Figure 7 shows an example of multiple hypothetical reaction paths 23 that pass through the transition state TSa.

[0074] 7 , multiple virtual reaction paths 23 generated from one type of transition state TS differ in at least one of the input structure 20 and the generated structure 24. Therefore, in addition to the first elementary reaction path 22 searched by the search unit 15C, the virtual reaction path 23 may include another elementary reaction path different from the first elementary reaction path 22. Therefore, by generating the virtual reaction path 23 by the reaction path information generation unit 15F, the reaction path information generation unit 15F can generate a virtual reaction path 23 that includes at least one of a new reactant and a new product that was not specified in the first elementary reaction path 22. Then, the reaction path information generation unit 15F uses the virtual reaction path information of the generated virtual reaction path 23 as reaction path information 25.

[0075] That is, the reaction path information 25 is generated by the reaction path information generating unit 15F and is information representing an elementary reaction path in which one or more products are produced from one or more reactants via a transition state TS.

[0076] Returning to FIG. 1, the explanation will be continued.

[0077] The first registration control unit 15G associates electronic state information, structural data, and chemical species name information for each chemical species constituting each reactant and product based on the reaction path information 25 generated by the reaction path information generation unit 15F, and registers them in the chemical species management information 14A.

[0078] The electronic state information is information about the electronic state of a chemical species. Specific examples of the electronic state information include, but are not limited to, spin multiplicity, the number of unpaired electrons, and charge. In this embodiment, the electronic state information is spin multiplicity as an example.

[0079] The structural data is data relating to the structure of a chemical species, and includes, for example, at least one of three-dimensional structural data representing the three-dimensional structure of the chemical species, SMILES information representing the chemical structure of the chemical species in SMILES notation, and a molecular formula of the chemical species.

[0080] The chemical species name information is information expressed by a character string consisting of the molecular formula and identification number of the chemical species.

[0081] When the reactants and products included in the elementary reaction pathways represented by the reaction pathway information 25 are expressed as three-dimensional structural data, the first registration control unit 15G converts the reaction pathway information 25 into wave function data for quantum chemical calculations including bonding information by a known method. Then, the first registration control unit 15G converts the reactants and products included in the elementary reaction pathways represented by the converted reaction pathway information 25 into notation using SMILES notation, thereby identifying the chemical species that constitute each of the reactants and products.

[0082] The first registration control unit 15G then determines the spin multiplicity of the identified chemical species using a known method. For example, the first registration control unit 15G sets the spin multiplicity of the identified chemical species to 0 or 2 if the number of electrons is even, and to 1 or 3 if the number of electrons is odd. The first registration control unit 15G uses the set spin multiplicity to determine the spin multiplicity of the chemical species by comparing the energy of electronic state calculations with the structure of the identified chemical species fixed.

[0083] Furthermore, for the chemical species whose spin multiplicity has been determined, a known quantum chemical calculation is performed to perform an optimization process to optimize the structure of the chemical species. The first registration control unit 15G excludes chemical species whose structure is decomposed during the optimization process from the targets for registration in the chemical species management information 14A.

[0084] The first registration control unit 15G also generates chemical species name information for each identified chemical species. The first registration control unit 15G generates chemical species name information represented by a character string consisting of the molecular formula and identification number of the chemical species. Therefore, the first registration control unit 15G assigns different identification numbers to chemical species with different spin multiplicities even if they have the same molecular formula. In this embodiment, the first registration control unit 15G assigns the identification numbers so that they are consecutive numbers in the order of registration in the chemical species management information 14A. Therefore, chemical species name information including the same molecular formula but different identification numbers is assigned to multiple chemical species with the same molecular formula but different spin multiplicities. The same applies to structures: multiple isomeric chemical species with the same molecular formula are assigned chemical species name information including the same molecular formula but different identification numbers.

[0085] The first registration control unit 15G associates chemical species name information, spin multiplicity, and structure data for each identified chemical species and registers them in the chemical species management information 14 A. Note that the first registration control unit 15G registers, in the chemical species management information 14 A, chemical species represented by the reaction path information 25 that are not registered in the chemical species management information 14 A, so as to prevent duplicate registration of the same chemical species in the chemical species management information 14 A.

[0086] FIG. 8 is a schematic diagram showing an example of the data configuration of the chemical species management information 14A.

[0087] The chemical species management information 14A is chemical species management information that associates electronic state information, structural data, and chemical species name information for each chemical species that constitutes each of the reactants and products included in the reaction path information 25. The data structure of the chemical species management information 14A is used by a simulation execution unit 16F, which will be described later, etc., in processing to derive simulation information regarding a reaction path in which one or more products are produced from one or more reactants via a transition state TS.

[0088] As described above, the chemical species name information is represented by a character string including the molecular formula and the identification number of the chemical species. Therefore, by assigning an incremented identification number to multiple chemical species that are represented by the same molecular formula but differ in elements other than the molecular formula, such as spin multiplicity, it becomes possible to assign chemical species name information for an unlimited number of chemical species to each chemical species.

[0089] Furthermore, since the chemical species name information is represented by a string including the molecular formula and identification number of the chemical species, it is possible to prevent character count errors from occurring due to the large number of characters in the chemical species name information specified when performing a simulation, etc.

[0090] Furthermore, as described above, when the reaction path information generation unit 15F generates the virtual reaction path 23, the virtual reaction path 23 may include at least one of a new reactant and a new product that was not defined in the first elementary reaction path 22. The reaction path information generation unit 15F then generates reaction path information 25 representing the generated virtual reaction path 23. Therefore, an unknown chemical species not defined in the first elementary reaction path 22 may be identified. Therefore, due to the identification of an unknown chemical species, it may become necessary to register multiple types of chemical species that are expressed by the same molecular formula but have different electronic state information, etc., in the chemical species management information 14A. In this embodiment, the first registration control unit 15G associates chemical species name information represented by a character string including the molecular formula of the chemical species and an identification number and registers them in the chemical species management information 14A. Therefore, even when multiple types of chemical species that have the same molecular formula but different other elements are derived, it is possible to assign chemical species name information that is short in number of characters and uniquely identifiable to each chemical species.

[0091] Returning to FIG. 1, the explanation will be continued.

[0092] The second registration control unit 15H associates, for each reaction path information 25 generated by the reaction path information generation unit 15F, chemical species name information representing each of the reactants and products represented by the reaction path information 25 with reaction rate constant information calculated based on the transition state TS included in the reaction path information 25, and registers them in the elementary reaction management information 14B.

[0093] The second registration control unit 15H identifies, from the chemical species management information 14A, the chemical species name information of each of the reactants and products included in the elementary reaction pathway represented by the reaction pathway information 25 generated by the reaction pathway information generation unit 15F. Then, the second registration control unit 15H registers the identified chemical species name information in the elementary reaction management information 14B as the chemical species name information of the reactants and the chemical species name information of the products, respectively, based on the reaction pathway information 25.

[0094] The reaction rate constant information is information relating to the reaction rate constant of the elementary reaction represented by the reaction path information 25. The reaction path constant information includes at least one of the reaction rate constant and a parameter of the reaction rate constant used to calculate the reaction rate constant. In this embodiment, an example will be described in which the reaction rate constant information is a parameter of the reaction rate constant used to calculate the reaction rate constant.

[0095] The second registration control unit 15H calculates, based on the known transition state theory, reaction rate constant information regarding the reaction rate constants of the forward reaction and the reverse reaction for each elementary reaction path represented by the reaction path information 25. That is, the second registration control unit 15H calculates the reaction rate constant information based on the transition state TS included in the reaction path information 25.

[0096] The reaction rate constant information for the forward reaction is calculated from data on the reactants and transition states TS included in the elementary reaction pathways represented by the reaction pathway information 25. The reaction rate constant for the reverse reaction is calculated from data on the products and transition states TS included in the elementary reaction pathways represented by the reaction pathway information 25.

[0097] In addition, the second registration control unit 15H may exclude from calculation of reaction rate constant information reaction path information 25 in which at least one of the number of reactants and the number of products contained in the elementary reaction path represented by the reaction path information 25 is three or more.

[0098] In this embodiment, the second registration control unit 15H will be described as using the modified Arrhenius equation expressed by the following formula (1) to calculate the reaction rate constant.

[0099] k = AT ｂ exp(-Ea / RT)...Formula (1)

[0100] In equation (1), k represents the reaction rate constant; A represents the pre-exponential factor; Ea represents the activation energy; R represents the molar gas constant; T represents the absolute temperature; and b represents the temperature-dependent coefficient.

[0101] In addition, in this embodiment, the second registration control unit 15H will be described as an example of calculating each of the parameters of the reaction rate constant, namely the pre-exponential factor A, the activation energy Ea, and the coefficient b, which are included in the modified Arrhenius equation represented by equation (1), for each of the forward reaction and reverse reaction in the reaction path information 25.

[0102] When the activation energy of the elementary reaction represented by the reaction path information 25 to be calculated is greater than 0, the second registration control unit 15H calculates the pre-exponential factor A and the activation energy Ea using the approximation curve of k = Aexp(-Ea / RT). Then, using the calculated pre-exponential factor A and activation energy Ea as initial values, the second registration control unit 15H performs fitting of the modified Arrhenius equation represented by the above formula (1). Through these processes, the second registration control unit 15H calculates the pre-exponential factor A, activation energy Ea, and coefficient b, which are parameters of the reaction rate constant, for each of the forward and reverse reactions in the reaction path information 25.

[0103] Furthermore, when the activation energy of the elementary reaction represented by the reaction path information 25 to be calculated is less than 0, the second registration control unit 15H calculates k=AT ｂ The pre-exponential factor A and activation energy Ea are calculated using the approximate curve of the formula (1). Then, the calculated pre-exponential factor A and activation energy Ea are used as initial values, and fitting of the modified Arrhenius equation expressed by the formula (1) is performed. Through these processes, the second registration control unit 15H calculates the pre-exponential factor A, activation energy Ea, and coefficient b, which are parameters of the reaction rate constant, for each of the forward reaction and reverse reaction in the reaction path information 25.

[0104] The second registration control unit 15H then registers, in the elementary reaction management information 14B, reaction rate constant information including the pre-exponential factor A, activation energy Ea, and coefficient b, which are parameters of the reaction rate constant, calculated for each forward reaction and reverse reaction in the reaction path information 25. Furthermore, the second registration control unit 15H associates, for each reaction path information 25, the elementary reaction ID (Identification) of the elementary reaction path represented by the reaction path information 25, the chemical species name information of the reactant included in the reaction path information 25, the chemical species name information of the product included in the reaction path information 25, and the calculated reaction rate constant information, and registers these in the elementary reaction management information 14B.

[0105] FIG. 9 is a schematic diagram showing an example of the data configuration of the elementary reaction management information 14B.

[0106] The elementary reaction management information 14B is information that associates elementary reaction IDs, chemical species name information of reactants, chemical species name information of products, and reaction rate constant information. The elementary reaction ID is identification information for the reaction path information 25. In 14B of FIG. 9, A represents the pre-exponential factor, Ea represents the activation energy, and b represents the temperature-dependent coefficient. fwd represents the forward reaction, and rev represents the reverse reaction.

[0107] The data structure of the elementary reaction management information 14B is used by the simulation execution unit 16F, etc., described later, in a process of deriving simulation information regarding a reaction path in which one or more products are produced from one or more reactants via a transition state TS.

[0108] 9, there are cases where a plurality of reactants or products are included in an elementary reaction path represented by one reaction path information 25. In this case, the second registration control unit 15H may register information obtained by connecting the chemical species name information of each of the plurality of reactants or products with a "+" sign in the elementary reaction management information 14B as the chemical species name information of the reactants and the chemical species name information of the products, respectively.

[0109] The second registration control unit 15H may use the calculated reaction rate constant parameters to calculate the reaction rate constant k for each absolute temperature T in a predetermined temperature range according to the above formula (1), and register the reaction rate constant k together with temperature information indicating the absolute temperature used for the calculation as reaction rate constant information in the elementary reaction management information 14B. The predetermined temperature range is, for example, an absolute temperature range of 298.15 K to 2000 K, but is not limited to this range.

[0110] As described above, when the reaction path information generation unit 15F generates a virtual reaction path 23, it may generate a virtual reaction path 23 that includes at least one of a new reactant and a new product that was not defined in the first elementary reaction path 22. Furthermore, the reaction path information generation unit 15F generates reaction path information 25 that represents the generated virtual reaction path 23. Then, the second registration control unit 15H associates the chemical species name information of the reactants, the chemical species name information of the products, and the reaction rate constant information included in the elementary reaction path represented by the generated reaction path information 25 and registers them in the elementary reaction management information 14B.

[0111] Therefore, the control unit 15 can easily provide the correspondence between chemical species and reaction rate constant information by using the chemical species name information included in the chemical species management information 14A and the elementary reaction management information 14B as a search key or the like.

[0112] Furthermore, elementary reaction routes including new unknown chemical species and reaction route information 25 of unknown elementary reaction routes are registered in the elementary reaction management information 14B. Therefore, by using the elementary reaction management information 14B in a simulation, the simulation execution unit 16F, which will be described later, can execute a simulation from unknown chemical species and unknown elementary reaction routes.

[0113] Returning to FIG. 1, the explanation will be continued.

[0114] The receiving unit 15I receives a user's selection of desired reaction path information 25 from among the multiple pieces of reaction path information 25 registered in the elementary reaction management information 14B. For example, the receiving unit 15I displays the elementary reaction management information 14B on the output unit 13. The user selects the desired elementary reaction ID by operating the input unit 12 while visually checking the displayed elementary reaction management information 14B, thereby selecting the desired reaction path information 25. The receiving unit 15I receives the selection of reaction path information 25 identified by the elementary reaction ID selected by the user's operation of the input unit 12.

[0115] The display control unit 15J generates a reaction path image and displays it on the output unit 13.

[0116] The reaction path image is an image in which schematic images representing each of the reactants and products represented by the reaction path information 25 are connected by a first line image whose display form corresponds to the magnitude of the reaction rate constant calculated based on the transition state TS included in the reaction path information 25.

[0117] As described above, the reaction path information 25 is information generated by the reaction path information generating unit 15F, and is information representing elementary reaction paths in which one or more products are produced from one or more reactants via a transition state TS. In this embodiment, the display control unit 15J generates a reaction path image of the reaction path information 25 selected by the receiving unit 15I and displays it on the output unit 13.

[0118] 10 is a schematic diagram of an example of the reaction path image 44A. The reaction path image 44A is an example of the reaction path image 44.

[0119] For example, assume that the selection of elementary reaction ID "1" and elementary reaction ID "2" from among the multiple pieces of reaction path information 25 included in the elementary reaction management information 14B shown in Fig. 9 is accepted through a user's operation instruction via the input unit 12. In this case, the display control unit 15J reads the reaction path information 25 identified by the elementary reaction ID "1" and the elementary reaction ID "2" from the elementary reaction management information 14B, and generates a reaction path image 44A.

[0120] In detail, the display control unit 15J generates a reactant schematic image 50 representing the reactant included in the reaction path information 25 that has been selected, and a product schematic image 52 representing the product included in the reaction path information 25.

[0121] The reactant schematic image 50 and the product schematic image 52 are examples of schematic images representing the reactant and the product, respectively. The reactant schematic image 50 is an image that schematically represents a reactant. For example, the reactant schematic image 50 is an image that schematically represents the three-dimensional structure of a reactant. The reactant schematic image 50 may also include a character string that represents the chemical structure of the reactant using SMILES notation. The display control unit 15J may read the reactant structural data associated with the reactant chemical species name information from the chemical species management information 14A, and thereby identify the three-dimensional structural data, molecular formula, and SMILES information included in the structural data. The display control unit 15J may then generate the reactant schematic image 50 using the identified information.

[0122] The product schematic image 52 is an image that schematically represents a product. For example, the product schematic image 52 is an image that schematically represents the three-dimensional structure of the product. The product schematic image 52 may also include a character string that describes the chemical structure of the product using SMILES notation. The display control unit 15J may read product structure data associated with the chemical species name information of the product from the chemical species management information 14A, and thereby identify the three-dimensional structure data, molecular formula, and SMILES information included in the structure data. The display control unit 15J may then generate the product schematic image 52 using the identified information.

[0123] Furthermore, the display control unit 15J may display the reactant schematic image 50 including information indicating at least one of the structure data and the spin multiplicity of the reactant represented by the reactant schematic image 50. Similarly, the display control unit 15J may display the product schematic image 52 including information indicating at least one of the structure data and the spin multiplicity of the product represented by the product schematic image 52. The display control unit 15J may identify the structure data and the spin multiplicity of the reactant and the product by reading the structure data and the spin multiplicity of the reactant and the product associated with the chemical species name information of each of the reactant and the product from the chemical species management information 14A.

[0124] Furthermore, the display control unit 15J identifies reaction rate constant information associated with the elementary reaction ID of the reaction path information 25 that received the selection from the elementary reaction management information 14B, and calculates the reaction rate constants of each of the forward reaction and the reverse reaction using the above formula (1). The display control unit 15J may use a predetermined temperature as the absolute temperature T. Alternatively, the display control unit 15J may calculate the reaction rate constant using the above formula (1) using the absolute temperature T received by the user through an operation instruction of the input unit 12. Alternatively, the user may set a threshold for the reaction rate constant using the input unit 12, and reaction path information below the threshold may not be displayed. Note that the threshold for the reaction rate constant is set separately for first-order reactions and second-order reactions because the unit of the reaction rate constant differs depending on the number of reactants.

[0125] Then, the display control unit 15J connects the reactant schematic image 50 of the reactant represented by the reaction path information 25 and the product schematic image 52 of the product with a first line image 54 in a display form corresponding to the magnitude of the calculated reaction rate constant.

[0126] The display form according to the magnitude of the reaction rate constant means, in detail, that the larger the reaction rate constant, the more attention-inducing the display form is. Specifically, the display control unit 15J generates the reaction path image 44 in which the reactant schematic image 50 and the product schematic image 52 are connected by the first line image 54 of a display form that satisfies at least one of the following conditions: a thicker line, a more attention-inducing color, a darker color, and a more distinctive pattern that attracts attention, as the reaction rate constant increases.

[0127] The display control unit 15J may further display a numerical value indicating the reaction rate constant represented by the first line image 54 near the first line image 54. Fig. 10 shows an example in which the display control unit 15J generates a first line image 54 that is thicker and darker as the reaction rate constant increases.

[0128] Furthermore, the first line image 54 is preferably an arrow image representing the reaction direction represented by the reaction path information 25. In this case, as shown in Fig. 10, the first line image 54A representing the forward reaction and the first line image 54B representing the reverse reaction are first line images 54 connecting the product schematic image 52 of the same product and the reactant schematic image 50 of the same reactant, but are represented by arrow images representing opposite directions to each other. The first line image 54A and the first line image 54B are examples of the first line image 54.

[0129] In addition, the display control unit 15J may further display a second line image that connects schematic images of at least one of reactants and products that share common constituent chemical species between different reaction path information 25.

[0130] 11 is a schematic diagram of an example of the reaction path image 44 B. The reaction path image 44 A is an example of the reaction path image 44 .

[0131] For example, assume that the selection of elementary reaction ID "2" and elementary reaction ID "3" from among the multiple pieces of reaction path information 25 included in the elementary reaction management information 14B shown in Fig. 9 is accepted through a user's operation instruction via the input unit 12. In this case, the display control unit 15J reads the reaction path information 25 identified by the elementary reaction ID "2" and the elementary reaction ID "3" from the elementary reaction management information 14B, and generates a reaction path image 44B.

[0132] In detail, the display control unit 15J generates a reactant schematic image 50 representing the reactant included in the reaction path information 25 for which the selection has been accepted, and a product schematic image 52 representing the product included in the reaction path information 25. Furthermore, similar to the reaction path image 44A, the display control unit 15J connects the reactant schematic image 50 of the reactant and the product schematic image 52 of the product represented by the reaction path information 25 with a first line image 54 in a display form corresponding to the magnitude of the calculated reaction rate constant.

[0133] Here, the chemical species name information "HF-0" included in the chemical species name information "CHF2-0 + HF-0" of the reactant in the elementary reaction pathway represented by the reaction pathway information 25 identified by the elementary reaction ID "2" matches the chemical species name information "HF-0" of the product represented by the reaction pathway information 25 identified by the elementary reaction ID "3." Therefore, the display control unit 15J connects the reactant schematic image 50 of the reactant represented by the chemical species name information "CHF2-0 + HF-0" with the product schematic image 52 of the product represented by the chemical species name information "HF-0" via a second line image 56. The second line image 56 is preferably displayed in a different manner from the first line image 54. FIG. 11 illustrates an example in which the second line image 56 is displayed in a different line type from the first line image 54. Furthermore, the second line image 56 is preferably a line image other than an arrow image because it simply indicates a relationship, regardless of the reaction direction. As shown in FIG. 11 , a second line image 56 is superimposed on the reaction path image 44 .

[0134] 10 and 11 on the output unit 13, the display control unit 15J can visualize and provide the reaction path information 25 to the user in an easily recognizable form. Furthermore, the display control unit 15J can display the reaction path image 44 including the first line image 54 in a display form according to the reaction rate constant on the output unit 13, thereby enabling the user to easily identify a dominant reaction path having a larger reaction rate constant. Furthermore, the display control unit 15J can display the reaction path image 44 including the second line image 56 on the output unit 13, thereby enabling the user to visualize and provide a multistep reaction resulting from a combination of multiple elementary reaction paths.

[0135] As described above, the reaction path information 25 includes a hypothetical reaction path 23 that includes at least one of a new reactant and a new product that was not defined in the first elementary reaction path 22. Therefore, by the display control unit 15J displaying the reaction path image 44 on the output unit 13, it is possible to provide the user with a reaction path image 44 that represents an unknown reaction path in a recognizable manner.

[0136] Returning to FIG. 1, the explanation will be continued.

[0137] The simulation execution instruction unit 15K transmits simulation execution instruction information including the reaction path information 25 selected and accepted by the acceptance unit 15I to the simulation system 16. Based on the reaction path information 25, the simulation system 16 executes a simulation.

[0138] Next, the simulation system 16 will be described.

[0139] The simulation system 16 is a system that executes a simulation and derives simulation information. The simulation system 16 is configured with one or more information processing devices. For example, the simulation system 16 is configured with one or more dedicated or general-purpose computers.

[0140] The simulation system 16 includes a communication unit 16A, an input unit 16B, an output unit 16C, a storage unit 16D, and a control unit 16E. The communication unit 16A, the input unit 16B, the output unit 16C, the storage unit 16D, and the control unit 16E are communicatively connected via a bus or the like.

[0141] The communication unit 16A communicates with other information processing systems via a network or the like. In this embodiment, the communication unit 16A communicates with the information processing system 10. The input unit 16B accepts various operations by the user. The output unit 16C outputs various information. The output unit 16C is a display that displays various information, a speaker that outputs various sounds, etc. The memory unit 16D stores various data. At least one of the input unit 16B, the output unit 16C, and the memory unit 16D may be configured to be provided outside the simulation system 16 and connected to the control unit 16E so as to be able to communicate with it.

[0142] The storage unit 16D is, for example, a semiconductor memory element such as a RAM or a flash memory, a hard disk, an optical disk, etc. The storage unit 16D may be a storage device provided outside the simulation system 16. Furthermore, at least a part of the information stored in the storage unit 14 may be stored in a storage device provided outside the simulation system 16. Furthermore, the simulation system 16 may be a storage medium that stores or temporarily stores programs and various pieces of information downloaded via a LAN (Internet) or the like.

[0143] The control unit 16E executes information processing in the simulation system 16. The control unit 16E is realized by one or more processors. For example, the control unit 16E may be realized by causing a processor such as a CPU to execute a program, that is, by software.

[0144] The control unit 16E includes a simulation execution unit 16F and an output control unit 16G.

[0145] The simulation execution unit 16F and the output control unit 16G are realized by one or more processors. For example, each of the above units may be realized by having a processor such as a CPU execute a program, i.e., by software. Each of the above units may be realized by a processor such as a dedicated IC, i.e., by hardware. Each of the above units may be realized by a combination of software and hardware. When multiple processors are used, each processor may realize one of the units, or two or more of the units.

[0146] Furthermore, at least one of the above-described units included in the control unit 16E may be mounted on an external information processing device such as an external system communicatively connected to the simulation system 16 via a network or the like. For example, at least one of the simulation execution unit 16F and the output control unit 16G may be mounted on the information processing system 10.

[0147] The simulation execution unit 16F executes a simulation using the reaction path information 25, the selection of which is accepted by the acceptance unit 15I and is included in the simulation execution instruction information received from the information processing system 10, and derives simulation information.

[0148] The simulation information is information about a reaction path in which one or more products are produced from one or more reactants via a transition state TS, as represented by the reaction path information 25. For example, the simulation information is information about the change in concentration of the product represented by the reaction path information 25 when the reactant represented by the reaction path information 25 is given under certain conditions.

[0149] The simulation execution unit 16F derives simulation information by executing a known macro simulation. For the macro simulation, known chemical simulation software may be used. Examples of known chemical simulation software include, but are not limited to, Ansys Chemkin-Pro.

[0150] For example, the simulation execution unit 16F converts the reaction path information 25 included in the simulation execution instruction information into a format that can be recognized by chemical simulation software, and then causes the software to execute the simulation. Through this process, the simulation execution unit 16F derives simulation information that represents the results of the simulation.

[0151] FIG. 12 is a schematic diagram of an example of reaction path information 25 converted into a format recognizable by chemical simulation software.

[0152] 12 shows reaction path information 25 including elementary reaction data related to CF2+HF. In FIG. 12, elements are written between "ELEMENTS" and "END", and chemical species name information represented by a character string including the molecular formula and identification number of the chemical species is displayed between "SPECIES" and "END". In FIG. 12, elementary reaction paths are shown between "REACTIONS" and "END".

[0153] Elementary reaction pathways are described in the format of "reactant <=> product A b Ea", and reactants and products are labeled as defined by chemical species. A, b, and Ea are modified Arrhenius parameters, where A is the frequency factor, b is the temperature exponent, and Ea is the activation energy. The reaction rate constant is expressed as "k = A × T ｂ ×exp(-Ea / RT)." In FIG. 12, the data between "REV / " and the " / " placed after "REV / " represents the data for the reverse reaction.

[0154] The simulation execution unit 16F converts the reaction path information 25 included in the simulation execution instruction information into a format that can be recognized by, for example, chemical simulation software shown in Fig. 12, and then causes the software to execute the simulation. Through this processing, the simulation execution unit 16F derives simulation information that represents the results of the simulation.

[0155] The output control unit 16G outputs the simulation information derived by the simulation execution unit 16F to the output unit C.

[0156] 13A and 13B are schematic diagrams of an example of simulation information. For example, assume that the receiving unit 15I receives reaction path information 25 identified by elementary reaction IDs "1" to "3." Then, assume that simulation execution instruction information including the reaction path information 25 is transmitted to the simulation system 16. In this case, the simulation executing unit 16F converts the reaction path information 25 identified by the elementary reaction IDs "1" to "3" into a format recognizable by chemical simulation software and then causes the software to execute a simulation. Through this process, the simulation executing unit 16F derives, for example, the simulation information shown in FIGS. 13A and 13B.

[0157] 13A and 13B, the vertical axis represents the mole fraction of the chemical species, and the horizontal axis represents time. As shown in FIGS. 13A and 13B, the output control unit 16G outputs, as simulation information, for example, the change over time in the mole fraction of each chemical species of the reactants and products included in the elementary reaction pathway represented by the reaction pathway information 25. The output control unit 16G may output the simulation information to the output unit 13 of the information processing system 10.

[0158] Next, an example of the flow of information processing executed by the data processing system 1 will be described.

[0159] FIG. 14 is a sequence diagram showing an example of the flow of information processing executed in the data processing system 1.

[0160] The receiving unit 15A of the information processing system 10 receives a user's designation of one or more reactants from the input unit 12 (step S100). The input structure generating unit 15B of the information processing system 10 generates an input structure 20 of the reactants received in step S100 (step S102). The control unit 15 of the information processing system 10 then executes the processes of steps S104 to S114 for each input structure 20 generated in step S102.

[0161] The search unit 15C of the information processing system 10 searches for a plurality of first elementary reaction paths 22 with different transition states TS and / or different product structures 24 for one input structure 20 to be processed (step S104).

[0162] The transition state identification unit 15D of the information processing system 10 identifies a plurality of transition states TS whose activation energy is equal to or less than a threshold value from among the plurality of transition states TS included in the plurality of first elementary reaction paths 22 searched in step S104 (step S106).

[0163] The display control unit 15E of the information processing system 10 displays the first image 40 and the second image 42 representing the classification results of the grouping process performed by the transition state identification unit 15D in step S106 on the output unit 13 (step S108). By the process of step S108, for example, the first image 40 shown in Fig. 5 and the second image 42 shown in Fig. 6 are displayed on the output unit 13.

[0164] The reaction path information generating unit 15F of the information processing system 10 generates, as reaction path information 25, virtual reaction path information representing multiple virtual reaction paths 23 that pass through the multiple transition states TS identified in step S106 (step S110). By the processing of step S110, for example, multiple reaction path information 25 shown in FIG. 7 is generated.

[0165] The first registration control unit 15G of the information processing system 10 associates electronic state information, structural data, and chemical species name information for each chemical species constituting the reactant and the product based on the reaction path information 25 generated in step S110, and registers the associated information in the chemical species management information 14A (step S112). By the processing of step S112, for example, the chemical species management information 14A having the data structure shown in FIG. 8 is stored in the storage unit 14.

[0166] The second registration control unit 15H of the information processing system 10 associates, for each of the reaction path information 25 generated in step S110, chemical species name information representing each of the reactants and products represented by the reaction path information 25 with reaction rate constant information calculated based on the transition state TS included in the reaction path information 25, and registers these in the elementary reaction management information 14B (step S114). By the processing of step S114, for example, the input structure generation unit 15B having the data configuration shown in FIG. 9 is stored in the storage unit 14.

[0167] The receiving unit 15I of the information processing system 10 receives a user's selection of desired reaction path information 25 from among the plurality of reaction path information 25 registered in the elementary reaction management information 14B (step S116).

[0168] The display control unit 15J of the information processing system 10 generates a reaction path image 44 of the reaction path information 25 selected in step S116 and displays it on the output unit 13 (step S118). By the processing of step S118, the reaction path image 44 shown in FIG. 10 or 11 is displayed on the output unit 13, for example.

[0169] The simulation execution instruction unit 15K of the information processing system 10 transmits simulation execution instruction information including the reaction path information 25 selected and accepted in step S116 to the simulation system 16 (steps S120 and S122).

[0170] The simulation execution unit 16F of the simulation system 16 that has received the simulation execution instruction information executes a simulation using the reaction path information 25 included in the simulation execution instruction information, and derives simulation information (step S124).

[0171] The output control unit 16G of the simulation system 16 outputs the simulation information derived in step S124 to the output unit 16C (step S126). By the processing of step S126, for example, the simulation information shown in Figures 13A and 13B is displayed on the output unit 16C. Then, this sequence ends.

[0172] Next, an example of the flow of information processing executed by the information processing system 10 of this embodiment will be described.

[0173] FIG. 15 is a flowchart showing an example of the flow of information processing executed by the information processing system 10 of this embodiment.

[0174] The receiving unit 15A receives the user's designation of one or more reactants from the input unit 12 (step S200).

[0175] The input structure generation unit 15B generates the input structure 20 of the reactant received in step S200 (step S202).

[0176] Then, the control unit 15 executes the processes of steps S204 to S214 for each input structure 20 generated in step S202.

[0177] The searching unit 15C searches for a plurality of first elementary reaction paths 22 with different transition states TS and / or different product structures 24 for one input structure 20 to be processed (step S204).

[0178] The transition state identifying unit 15D identifies a plurality of transition states TS having activation energies equal to or less than a threshold value from among a plurality of transition states TS included in a plurality of first elementary reaction paths 22 searched for in step S204 (step S206).

[0179] In detail, as described above, the transition state identification unit 15D classifies the plurality of transition states TS included in the plurality of first elementary reaction paths 22 found in step S204 into a plurality of groups G. The transition state identification unit 15D classifies the plurality of transition states TS included in the plurality of first elementary reaction paths 22 into a plurality of groups G for each transition state TS included in the first elementary reaction paths 22 that produces a product of a product structure 24 having the same chemical structure expressed in SMILES notation. Then, the transition state identification unit 15D identifies a first predetermined number of groups G from the plurality of classified groups G in order of decreasing activation energy of the transition states TS to which they belong. Then, the transition state identification unit 15D identifies a second predetermined number of transition states TS included in each of the identified groups G in order of decreasing activation energy as a plurality of transition states TS whose activation energy is equal to or less than the threshold.

[0180] The display control unit 15E displays the first image 40 and the second image 42 representing the classification results of the grouping process performed by the transition state identification unit 15D in step S206 on the output unit 13 (step S208). By the process of step S208, for example, the first image 40 shown in Fig. 5 and the second image 42 shown in Fig. 6 are displayed on the output unit 13.

[0181] The reaction path information generation unit 15F generates, as reaction path information 25, virtual reaction path information representing multiple virtual reaction paths 23 that pass through the multiple transition states TS identified in step S206 (step S210). The reaction path information generation unit 15F performs an IRC calculation for each of the multiple transition states TS identified in step S206, whose activation energies are equal to or less than a threshold. Through the IRC calculation, the reaction path information generation unit 15F generates, as reaction path information 25, virtual reaction path information representing multiple virtual reaction paths 23 that pass through the transition states TS. The processing of step S210 generates, for example, multiple reaction path information 25 shown in FIG. 7.

[0182] The first registration control unit 15G associates electronic state information, structural data, and chemical species name information for each chemical species constituting the reactant and the product based on the reaction path information 25 generated in step S210, and registers the associated information in the chemical species management information 14A (step S212). By the processing of step S212, for example, the chemical species management information 14A having the data structure shown in FIG. 8 is stored in the storage unit 14.

[0183] The second registration control unit 15H associates, for each of the reaction path information 25 generated in step S210, chemical species name information representing each of the reactants and products represented by the reaction path information 25 with reaction rate constant information calculated based on the transition state TS included in the reaction path information 25, and registers these in the elementary reaction management information 14B (step S214). By the processing of step S214, for example, the input structure generation unit 15B having the data configuration shown in FIG. 9 is stored in the storage unit 14.

[0184] The receiving unit 15I receives a user's selection of desired reaction path information 25 from among the plurality of reaction path information 25 registered in the elementary reaction management information 14B (step S216).

[0185] The display control unit 15J generates a reaction path image 44 of the reaction path information 25 selected in step S216 and displays it on the output unit 13 (step S218). By the processing of step S218, the reaction path image 44 shown in FIG. 10 or 11 is displayed on the output unit 13, for example.

[0186] The simulation execution instruction unit 15K executes the simulation execution instruction by transmitting the simulation execution instruction information including the reaction path information 25 selected in step S216 to the simulation system 16 (step S220), and then ends this routine.

[0187] As described above, the information processing method executed by the information processing system 10 of this embodiment is based on reaction path information 25 representing an elementary reaction path in which one or more products are produced from one or more reactants via a transition state TS, and for each chemical species constituting each of the reactants and products, electronic state information relating to the electronic state of the chemical species, structural data relating to the structure of the chemical species, and chemical species name information represented by a character string consisting of the molecular formula and identification number of the chemical species are associated and registered in the chemical species management information 14A.

[0188] As described above, in this embodiment, for each chemical species constituting each of the reactants and products, electronic state information relating to the electronic state of the chemical species, structural data relating to the structure of the chemical species, and chemical species name information are associated and registered in the chemical species management information 14A. Furthermore, the chemical species name information is represented by a character string including the molecular formula and identification number of the chemical species. Therefore, by assigning an incremented value to the identification number for multiple types of chemical species that are represented by the same molecular formula but differ in elements other than the molecular formula, such as electronic state information, it becomes possible to assign chemical species name information for an unlimited number of chemical species to each chemical species and register the information in the chemical species management information 14A.

[0189] Furthermore, since the chemical species name information is represented by a string including the molecular formula and identification number of the chemical species, it is possible to prevent character count errors from occurring due to the large number of characters in the chemical species name information specified when performing a simulation, etc.

[0190] Therefore, the information processing method executed by the information processing system 10 of this embodiment can provide chemical species management information 14A to which chemical species name information that allows suitable identification of chemical species is assigned. That is, the information processing method executed by the information processing system 10 of this embodiment can manage the chemical species contained in the reactants and products included in the reaction pathway as electronic data in a suitable and usable manner.

[0191] Therefore, the information processing method executed by the information processing system 10 of this embodiment can manage the reactants included in the reaction pathway and the chemical species included in the product as electronic data in a manner that allows them to be suitably used.

[0192] In addition, in the information processing method of this embodiment, the structural data registered in the chemical species management information 14A includes at least one of three-dimensional structural data representing the three-dimensional structure of the chemical species, SMILES information in which the chemical structure of the chemical species is expressed in SMILES notation, and the molecular formula of the chemical species.

[0193] Therefore, in addition to the above-mentioned effects, the information processing method of this embodiment can manage chemical species as electronic data in a more effective and usable manner.

[0194] In the information processing method of this embodiment, the search unit 15C searches for a plurality of first elementary reaction paths 22 in which a product is generated from an input structure 20 of one or a plurality of reactants via a transition state TS, and in which at least one of the transition state TS and the product is different. Then, the transition state identification unit 15D identifies a plurality of transition states TS having activation energies equal to or less than a threshold value among the plurality of transition states TS included in the plurality of first elementary reaction paths 22. The reaction path information generation unit 15F generates, as reaction path information 25, virtual reaction path information representing a plurality of virtual reaction paths 23 passing through each of the identified plurality of transition states TS by IRC calculation for the identified plurality of transition states TS.

[0195] As described above, in the information processing method of this embodiment, the transition state identifying unit 15D identifies a plurality of transition states TS whose activation energies are equal to or less than a threshold value among a plurality of transition states TS included in a plurality of first elementary reaction pathways 22. Therefore, the transition state identifying unit 15D can easily identify the transition states TS constituting the elementary reaction pathways through which a product is obtained from a reactant via the transition states TS.

[0196] Furthermore, by generating a virtual reaction path 23 by the IRC calculation for the transition state TS identified by the reaction path information generation unit 15F, a virtual reaction path 23 is generated that includes at least one of a new reactant and a new product that was not defined in the first elementary reaction path 22. Then, the reaction path information generation unit 15F generates reaction path information 25 that represents the generated virtual reaction path 23. This allows the first registration control unit 15G to register unknown chemical species that are not defined in the first elementary reaction path 22 in the chemical species management information 14A.

[0197] Furthermore, the transition state identification unit 15D performs grouping of the plurality of transition states TS included in the plurality of first elementary reaction pathways 22, and identifies, from the plurality of groups G generated by the grouping, transition states TS that belong to a predetermined number of groups G in descending order of activation energy of the transition states TS. The grouping is performed by classifying the transition states TS included in the first elementary reaction pathways 22 into a plurality of groups G, each of which generates a product having a product structure 24 with the same chemical structure expressed in SMILES notation.

[0198] By performing a grouping process including classification and identification into groups G, the transition state identification unit 15D identifies transition states TS whose activation energy is below the threshold, thereby preventing only transition states TS included in the first elementary reaction pathway 22 that results in the same product structure 24 from being identified as transition states TS whose activation energy is below the threshold.

[0199] In addition, the second registration control unit 15H associates, for each reaction path information 25, chemical species name information representing each of the reactants and products represented by the reaction path information 25 with reaction rate constant information regarding the reaction rate constant calculated based on the transition state included in the reaction path information, and registers them in the elementary reaction management information 14B.

[0200] In this way, the second registration control unit 15H included in the information processing system 10 of this embodiment associates the chemical species name information registered in the chemical species management information 14A with the reaction rate constant information regarding the reaction rate constant calculated based on the transition state included in the reaction path information, and registers them in the elementary reaction management information 14B.

[0201] Therefore, the information processing method of this embodiment makes it possible to manage all chemical species included in the reaction path information 25 in association with reaction rate constant information.

[0202] In addition, the display control unit 15E included in the information processing system 10 of this embodiment displays the classification results in which the multiple transition states TS included in the multiple first elementary reaction pathways 22 identified for each input structure 20 are classified into multiple groups G for each transition state TS included in the first elementary reaction pathway 22 that produces a product of the generation structure 24 having the same chemical structure expressed in SMILES notation.

[0203] In detail, the display control unit 15E displays a first image 40 including a schematic input structure image 30 representing an input structure 20 of a reactant included in each of the plurality of first elementary reaction pathways 33, a schematic product structure image 32 representing a generation structure 24 of a product included in each of the plurality of first elementary reaction pathways 22, a schematic transition state image 34 representing a transition state TS included in each of the plurality of first elementary reaction pathways 22, and a connecting line 36.

[0204] Furthermore, the display control unit 15E displays a second image 42 in which a schematic transition state image 34 representing a transition state TS with the smallest activation energy among a plurality of transition states TS belonging to group H from a plurality of groups G classified into a plurality of groups G based on the transition states TS included in the first elementary reaction pathway 22 in which a product of a generation structure 24 having the same chemical structure expressed in SMILES notation is generated, a schematic product structure image 32 representing the generation structure 24 of the product passing through the transition state TS, and a schematic input structure image 30 representing the input structure 20 of the reactant passing through the transition state TS are connected by a connecting line 36.

[0205] By displaying the first image 40 and the second image 42 on the output unit 13 by the display control unit 15E, the information processing method executed by the information processing system 10 of this embodiment can provide the user with the grouping results of the first elementary reaction pathway 22 and transition state TS searched for based on the specified reactant in a manner that allows the user to confirm them.

[0206] Furthermore, in the information processing method executed by the information processing system 10 of this embodiment, the display control unit 15J generates a reaction path image 44 by connecting schematic images (reactant schematic image 50, product schematic image 52) representing each of the reactants and products represented by the reaction path information 25, which represents an elementary reaction path in which one or more products are produced from one or more reactants via a transition state, with a first line image 54 in a display form corresponding to the magnitude of the reaction rate constant calculated based on the transition state TS included in the reaction path information 25, and outputs the reaction path image 44 to the display unit (output unit 13).

[0207] The display control unit 15J generates the reaction path image 44 and displays it on the output unit 13, thereby enabling the display control unit 15J to visualize and provide the reaction path information 25 to the user in an easily recognizable form. Furthermore, the display control unit 15J displays the reaction path image 44 including the first line image 54 in a display form according to the reaction rate constant on the output unit 13, enabling the user to easily identify a dominant reaction path having a larger reaction rate constant.

[0208] Therefore, in addition to the above-mentioned effects, the information processing method of this embodiment can provide a dominant reaction pathway that can be easily identified.

[0209] Furthermore, the display control unit 15J generates a reaction path image 44 in which the schematic images are connected by a first line image 54 in a display form that encourages greater attention as the reaction rate constant increases.

[0210] For example, the display control unit 15J generates a reaction path image 44 in which schematic images are connected with a first line image 54 in a display form that satisfies at least one of the following conditions: the larger the reaction rate constant, the thicker the line image, the more attention-inducing the line image, and the darker the line image, and displays the image on the display unit (output unit 13).

[0211] Therefore, the information processing method of this embodiment can provide a dominant reaction pathway that can be more easily identified.

[0212] The first line image 54 is an arrow image that indicates the reaction direction indicated by the reaction path information 25. Therefore, the information processing method of this embodiment can provide the reaction direction in a manner that allows it to be easily identified.

[0213] In addition, the display control unit 15J connects schematic images representing each of the reactants and products in each of the multiple reaction path information 25 using a first line image 54 in a display form corresponding to the magnitude of the reaction rate constant calculated based on the transition state TS included in the reaction path information 25, and superimposes a second line image 56, which connects schematic images of at least one of the reactants and products of common constituent chemical species between different reaction path information 25, on the reaction path image 44.

[0214] Therefore, the information processing method of this embodiment makes it possible to visualize and provide multi-step reactions resulting from a combination of a plurality of elementary reaction pathways.

[0215] Next, an example of the hardware configuration of the information processing system 10 and the simulation system 16 of the above embodiment will be described.

[0216] FIG. 16 is a hardware configuration diagram of an example of the information processing system 10 and the simulation system 16 according to the above embodiment.

[0217] The information processing system 10 and the simulation system 16 of the above embodiment have a hardware configuration using a normal computer, in which a CPU (Central Processing Unit) 80, a ROM (Read Only Memory) 82, a RAM (Random Access Memory) 84, an I / F 86, etc. are interconnected via a bus 88.

[0218] The CPU 80 is a computing device that controls the information processing system 10 and the simulation system 16 of the above embodiment. The ROM 82 stores programs and the like that realize information processing by the CPU 80. The RAM 84 stores data necessary for various processes by the CPU 80. The I / F 86 is an interface that is connected to a storage unit, an input unit, an output unit, a sensor, a communication unit, and the like, and is used to send and receive data.

[0219] In the information processing system 10 and the simulation system 16 of the above embodiment, the CPU 80 reads a program from the ROM 82 onto the RAM 84 and executes it, thereby realizing each of the above functional units on the computer.

[0220] The programs for executing the above processes executed in the information processing system 10 and the simulation system 16 of the above embodiment may be stored in a hard disk drive (HDD). Also, the programs for executing the above processes executed in the information processing system 10 of the above embodiment may be provided by being pre-installed in the ROM 82.

[0221] Furthermore, the programs for executing the above processes executed by the information processing system 10 and the simulation system 16 of the above embodiments may be stored in an installable or executable file format on a computer-readable storage medium such as a CD-ROM, CD-R, memory card, DVD (Digital Versatile Disk), or flexible disk (FD) and provided as a computer program product. Furthermore, the programs for executing the above information processes executed by the information processing system 10 of the above embodiments may be stored on a computer connected to a network such as the Internet and provided by downloading via the network. Furthermore, the programs for executing the above information processes executed by the information processing system 10 of the above embodiments may be provided or distributed via a network such as the Internet.

[0222] Although the above describes an embodiment, the embodiment is presented as an example and is not intended to limit the scope of the invention. This novel embodiment can be embodied in various other forms, and various omissions, substitutions, and modifications can be made without departing from the spirit of the invention. This embodiment and its modifications are included within the scope and spirit of the invention, and are also included in the scope of the invention and its equivalents as defined in the claims.

[0223] The present technology can also be configured as follows. (1) An information processing method executed by an information processing device, comprising: based on reaction path information representing elementary reaction paths in which one or more products are produced from one or more reactants via transition states, registering, in chemical species management information, for each chemical species constituting the reactants and the products, electronic state information relating to the electronic state of the chemical species, structural data relating to the structure of the chemical species, and chemical species name information represented by a character string consisting of a molecular formula and an identification number of the chemical species in association with each other. (2) The information processing method according to claim 1, wherein the structural data includes at least one of three-dimensional structure data representing a three-dimensional structure of the chemical species, SMILES information in which the chemical structure of the chemical species is expressed in SMILES notation, and a molecular formula of the chemical species. (3) The information processing method according to (1) or (2), further comprising: generating, based on the reaction path information, chemical species name information represented by a character string consisting of a molecular formula and an identification number of the chemical species for each of the chemical species constituting the reactants and the products, the identification number being capable of distinguishing between differences in electronic states of the chemical species represented by the same molecular formula. (4) The information processing method according to (1), further comprising: outputting, based on the chemical species management information, simulation execution instruction information for instructing execution of a simulation to derive simulation information regarding a reaction path in which one or more products are produced from one or more reactants represented by the reaction path information via the transition state. (5) The information processing method according to (1), wherein the reaction path information represents the elementary reaction path that passes through the transition state whose activation energy is equal to or less than a threshold.(6) The information processing method according to any one of (1) to (5), comprising: searching for a plurality of first elementary reaction paths in which at least one of the transition states and the product is different, in which the product is generated from an input structure of one or more of the reactants via a transition state; identifying a plurality of the transition states included in the plurality of first elementary reaction paths, the plurality of transition states having activation energies equal to or lower than a threshold; and generating, as the reaction path information, virtual reaction path information representing a plurality of virtual reaction paths that pass through each of the identified plurality of transition states by intrinsic reaction coordinate calculation for the identified plurality of transition states. (7) The information processing method according to (6), in which the identifying a plurality of transition states comprises: performing grouping of the transition states included in the plurality of first elementary reaction paths; and identifying, from the plurality of groups generated by the grouping, the transition states that belong to a predetermined number of groups in descending order of activation energy of the transition state, and the grouping comprises classifying into a plurality of groups each for each of the transition states included in the first elementary reaction paths in which the product having a generation structure with the same chemical structure expressed in SMILES notation is generated. (8) The information processing method according to any one of (1) to (7), wherein, for each of the reaction path information, the chemical species name information representing each of the reactants and the products represented by the reaction path information and reaction rate constant information relating to a reaction rate constant calculated based on the transition state included in the reaction path information are associated with each other and registered in elementary reaction management information. (9) A data structure of chemical species management information used in a computer having a storage unit and a control unit, the data structure being stored in the storage unit, and the control unit being used in a process of deriving simulation information relating to a reaction path in which one or more products are produced from one or more reactants via a transition state, the data structure ...(10) A data structure of elementary reaction management information used in a computer having a storage unit and a control unit, stored in the storage unit, and used by the control unit in a process of deriving simulation information regarding a reaction path in which one or more products are produced from one or more reactants via a transition state, the data structure representing elementary reaction paths in which one or more products are produced from one or more reactants via a transition state, and associating chemical species name information represented by character strings including molecular formulas and identification numbers of chemical species constituting each of the reactants and the products with information regarding the reaction rate constant of an elementary reaction in which the product is produced from the reactant represented by the chemical species name information via the transition state. (11) An information processing system comprising: a search unit that searches for a plurality of different first elementary reaction paths for at least one of a transition state and a product, in which a product is generated from an input structure of one or a plurality of reactants via a transition state; and a registration control unit that, based on reaction path information derived based on the plurality of first elementary reaction paths, registers, for each chemical species constituting each of the reactants and the product, electronic state information on the electronic state of the chemical species, structural data on the structure of the chemical species, and chemical species name information represented by a character string including a molecular formula and an identification number of the chemical species, in association with each other in chemical species management information. (12) The information processing system according to (11), further comprising: a display control unit that displays a first image including: a schematic input structure image representing an input structure of the reactant included in each of the plurality of first elementary reaction pathways; a schematic product structure image representing a generation structure of the product included in each of the plurality of first elementary reaction pathways; a schematic transition state image representing the transition state included in each of the plurality of first elementary reaction pathways; and a connection line that connects the schematic input structure image, the schematic product structure image, and the schematic transition state image along the reaction pathway represented by the first elementary reaction pathway.(13) The information processing system according to (11), further comprising: a display control unit that classifies the transition states included in the first elementary reaction pathway for producing the products having the same chemical structure expressed in SMILES notation into a plurality of groups, and displays a second image in which a schematic transition state image representing the transition state with the smallest activation energy among the plurality of transition states belonging to the group, a schematic product structure image representing the product structure of the product passing through the transition state, and a schematic input structure image representing the input structure of the reactant passing through the transition state are connected by connecting lines. (14) An information processing program that causes a computer to execute a process of registering, in chemical species management information, for each chemical species constituting each of the reactants and the product, electronic state information relating to the electronic state of the chemical species, structural data relating to the structure of the chemical species, and chemical species name information represented by a character string consisting of a molecular formula and an identification number of the chemical species, in association with each other, based on reaction pathway information representing elementary reaction pathways in which one or more products are produced from one or more reactants via transition states.

[0224] 10 Information processing system 15C Search unit 15D Transition state identification unit 15E Display control unit 15F Reaction path information generation unit 15G First registration control unit 15H Second registration control unit 15J Display control unit

Claims

1. An information processing method executed by an information processing device, which, based on reaction path information representing an elementary reaction path in which one or more products are produced from one or more reactants via a transition state, registers, in chemical species management information, for each chemical species constituting the reactants and the products, electronic state information relating to the electronic state of the chemical species, structural data relating to the structure of the chemical species, and chemical species name information represented by a character string consisting of the molecular formula and identification number of the chemical species, in association with each other.

2. The information processing method according to claim 1, wherein the structural data includes at least one of three-dimensional structural data representing the three-dimensional structure of the chemical species, SMILES information in which the chemical structure of the chemical species is expressed in SMILES notation, and a molecular formula of the chemical species.

3. The information processing method according to claim 1, wherein, based on the reaction path information, chemical species name information is generated for each of the chemical species constituting the reactants and the products, the chemical species name information being represented by a character string consisting of the molecular formula and an identification number of the chemical species, and the identification number is capable of identifying differences in the electronic states of the chemical species represented by the same molecular formula.

4. The information processing method according to claim 1, further comprising: outputting simulation execution instruction information for instructing the execution of a simulation to derive simulation information relating to a reaction path in which one or more products are produced from one or more reactants represented by the reaction path information via the transition state, based on the chemical species management information.

5. The information processing method according to claim 1, wherein the reaction path information represents the elementary reaction path that passes through the transition state whose activation energy is equal to or less than a threshold value.

6. The information processing method according to claim 1, further comprising: searching for a plurality of first elementary reaction paths in which at least one of the transition state and the product is different, in which the product is generated from an input structure of one or a plurality of the reactants via a transition state; identifying a plurality of the transition states included in the plurality of first elementary reaction paths, the plurality of transition states having activation energies equal to or less than a threshold; and generating, as the reaction path information, virtual reaction path information representing a plurality of virtual reaction paths passing through each of the identified plurality of transition states by intrinsic reaction coordinate calculation for the identified plurality of transition states.

7. The information processing method according to claim 6, wherein identifying the plurality of transition states comprises: performing grouping of the plurality of transition states included in the plurality of first elementary reaction pathways; and identifying the transition states belonging to a predetermined number of groups from the plurality of groups generated by the grouping in order of decreasing activation energy of the transition states; and wherein the grouping comprises classifying into a plurality of groups each of the transition states included in the first elementary reaction pathways that generate the products having the same product structure expressed in SMILES notation.

8. The information processing method according to claim 1, wherein, for each of the reaction path information, the chemical species name information representing each of the reactants and the products represented by the reaction path information and reaction rate constant information relating to a reaction rate constant calculated based on the transition state included in the reaction path information are associated and registered in elementary reaction management information.

9. A data structure of chemical species management information used in a computer having a memory unit and a control unit, stored in the memory unit, and used by the control unit in a process of deriving simulation information regarding a reaction path in which one or more products are produced from one or more reactants via a transition state, the data structure associating, for each chemical species constituting each of the reactants and products included in reaction path information representing an elementary reaction path in which one or more products are produced from one or more reactants via a transition state, electronic state information regarding the electronic state of the chemical species, structural data regarding the structure of the chemical species, and chemical species name information represented by a character string including the molecular formula and identification number of the chemical species.

10. A data structure of elementary reaction management information used in a computer having a memory unit and a control unit, stored in the memory unit, and used by the control unit in a process of deriving simulation information regarding a reaction path in which one or more products are produced from one or more reactants via a transition state, the data structure representing elementary reaction paths in which one or more products are produced from one or more reactants via a transition state, and associating chemical species name information represented by character strings including molecular formulas and identification numbers of chemical species constituting each of the reactants and the products with information regarding the reaction rate constant of an elementary reaction in which the product is produced from the reactant represented by the chemical species name information via the transition state.

11. An information processing system comprising: a search unit that searches for a plurality of different first elementary reaction pathways for at least one of a transition state and a product, in which a product is generated from an input structure of one or a plurality of reactants via a transition state; and a registration control unit that, based on reaction pathway information derived from the plurality of first elementary reaction pathways, associates, for each chemical species constituting each of the reactants and the product, electronic state information on the electronic state of the chemical species, structural data on the structure of the chemical species, and chemical species name information represented by a character string including the molecular formula and identification number of the chemical species, and registers the associated information in chemical species management information.

12. The information processing system of claim 11, further comprising: a display control unit that displays a first image including: a schematic input structure image representing an input structure of the reactant included in each of the plurality of first elementary reaction pathways; a schematic product structure image representing a generated structure of the product included in each of the plurality of first elementary reaction pathways; a schematic transition state image representing the transition state included in each of the plurality of first elementary reaction pathways; and connecting lines that connect the schematic input structure image, the schematic product structure image, and the schematic transition state image along the reaction pathway represented by the first elementary reaction pathway.

13. The information processing system according to claim 11, further comprising a display control unit that classifies the transition states included in the first elementary reaction pathway that produces the products having the same product structure as the chemical structure expressed in SMILES notation into a plurality of groups, and displays a second image in which a schematic transition state image representing the transition state with the smallest activation energy among the plurality of transition states belonging to the group, a schematic product structure image representing the product structure of the product that passes through the transition state, and a schematic input structure image representing the input structure of the reactant that passes through the transition state are connected by connecting lines.

14. An information processing program that causes a computer to execute a process of registering, in chemical species management information, for each chemical species constituting each of the reactants and the products, electronic state information relating to the electronic state of the chemical species, structural data relating to the structure of the chemical species, and chemical species name information represented by a character string consisting of the molecular formula and identification number of the chemical species, based on reaction path information representing an elementary reaction path in which one or more products are produced from one or more reactants via a transition state.

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