Molecular weight determination method, device, equipment, storage medium and product

Abstract

The application belongs to the technical field of organic small molecules, and discloses a molecular capacity determination method, device, equipment, storage medium and product. The method comprises the following steps: in response to a molecular capacity determination instruction, a substructure set contained in a target molecule in the instruction is acquired; a reference structure set is acquired, the reference structure set containing a plurality of substructures capable of combining with lithium ions and the number of lithium ions capable of being combined by each substructure; based on the reference structure set, a target substructure capable of combining with lithium ions is screened out from the substructure set contained in the target molecule; and based on the number of lithium ions capable of being combined by the screened target substructure, the theoretical capacity of the target molecule is determined. The method can improve the accuracy of determining the theoretical capacity of the molecule.

Description

Technical Field

[0001] This application relates to the field of organic small molecule technology, and in particular to a method, apparatus, device, storage medium and product for determining molecular capacity. Background Technology

[0002] The theoretical capacity of a molecular material refers to the electrical capacity that the material can provide, assuming that all lithium ions in the material participate in the electrochemical reaction. This capacity is calculated under ideal conditions and helps researchers understand the maximum energy storage potential of molecular materials. This allows researchers to specifically search for molecular materials with higher theoretical capacities to create high-performance batteries.

[0003] In related technologies, the correspondence between the structure and theoretical capacity of some molecular materials is used to train a model, which is then used to predict the theoretical capacity of other molecular materials. This approach is limited by the quality and scope of the model training data, leading to inaccurate predictions of the theoretical capacity of some novel molecular materials.

[0004] The above content is only used to help understand the technical solution of this application and does not represent an admission that the above content is prior art. Summary of the Invention

[0005] The main objective of this application is to provide a method, apparatus, device, storage medium, and product for determining molecular capacity, which can improve the accuracy of determining the theoretical capacity of molecules.

[0006] In a first aspect, this application provides a method for determining molecular capacity, the method comprising the following steps:

[0007] In response to a molecular capacity determination command, the set of substructures contained in the target molecule in the command is obtained;

[0008] Obtain a set of reference structures, which includes a variety of substructures that can bind to lithium ions and the number of lithium ions that each substructure can bind.

[0009] Based on the reference structure set, target substructures that can bind to lithium ions are screened from the set of substructures contained in the target molecule.

[0010] The theoretical capacity of the target molecule is determined based on the number of lithium ions that the selected target substructure can bind.

[0011] In this embodiment, in response to a molecular capacity determination command, the set of substructures contained in the target molecule is obtained. This is equivalent to breaking down the complex target molecule into multiple basic substructure units, which facilitates a comprehensive and detailed analysis of the target molecule's structure. Then, based on a reference structure set, target substructures capable of binding with lithium ions are screened from the set of substructures contained in the target molecule. Since the reference structure set contains various substructures capable of binding with lithium ions and the number of lithium ions that each substructure can bind, screening using the reference structure set can accurately identify the substructures in the target molecule that truly contribute to the theoretical capacity, excluding those substructures unrelated to lithium ion binding. Then, based on the number of lithium ions that the screened target substructures can bind, the theoretical capacity of the target molecule can be determined. This approach analyzes at the substructure level of the molecule, calculating the theoretical capacity based on the chemical nature of the molecular structure's binding with lithium ions. Regardless of whether the molecular material is novel or known, even if its overall structure is novel, as long as the contained substructures are known, its theoretical capacity can be accurately determined, greatly improving the adaptability to novel molecular materials and increasing the accuracy of determining the theoretical capacity of molecules.

[0012] In some embodiments, the step of screening target substructures capable of binding to lithium ions from the set of substructures contained in the target molecule based on the reference structure set includes:

[0013] For any seed structure in the reference structure set, the substructure is queried from the substructure set contained in the target molecule. If the substructure is found, the substructure is identified as the target substructure, and the number of target substructures contained in the substructure set is determined.

[0014] When a query operation is performed on each substructure in the reference structure set, the number of target substructures of each type contained in the substructure set and the number of target substructures of each type are counted.

[0015] This application's embodiments accurately identify all target substructures capable of binding to lithium ions by comparing the set of substructures of the target molecule with the set of reference structures one by one, thus avoiding the omission of key substructures. This accurate screening of target substructures and counting of their numbers provides a reliable basis for subsequently determining the theoretical capacity of the target molecule.

[0016] In some embodiments, determining the theoretical capacity of the target molecule based on the number of lithium ions that the screened target substructure can bind includes:

[0017] Multiply the number of lithium ions that each type of target substructure can bind by the number of each type of target substructure to obtain the total number of lithium ions that each type of target substructure can bind.

[0018] The total number of lithium ions that can be bound by each type of target substructure is added together to obtain the number of lithium ions that the target molecule can bind.

[0019] The theoretical capacity of the target molecule is determined based on the number of lithium ions that the target molecule can bind.

[0020] This application's embodiments employ a clear step-by-step approach: first, the total number of lithium ions that each type of target substructure can bind is calculated separately; then, these calculations are summed to obtain the total number of lithium ions that the target molecule can bind; finally, the theoretical capacity is determined based on this sum. This step-by-step calculation method fully considers the number and binding capacity of different types of target substructures in the target molecule, enabling accurate calculation of the target molecule's theoretical capacity and providing reliable data support for subsequent material evaluation and applications.

[0021] In some embodiments, the step of obtaining the set of substructures contained in the target molecule in response to a molecular capacity determination instruction includes:

[0022] In response to the molecular capacity determination instruction, the molecular identifier of the target molecule is extracted from the instruction;

[0023] Based on the molecular identifier, the set of substructures corresponding to the molecular identifier is queried from the molecular structure database, which is used to store molecular identifiers and their corresponding sets of substructures.

[0024] This application extracts molecular identifiers from the molecular capacity determination instruction and then queries the molecular structure database for the corresponding set of substructures based on these identifiers. This method can quickly and accurately obtain the substructure information of the target molecule. Compared to other methods that may require traversing large amounts of data or performing complex searches, this approach significantly reduces the time required to obtain the substructure set of the target molecule and improves the efficiency of the entire molecular capacity determination process.

[0025] In some embodiments, the process of constructing the molecular structure database includes:

[0026] Obtain the text structure expression of any molecule and convert the text structure expression into a molecule object;

[0027] The molecular object is subjected to substructure traversal to determine the various types of substructures contained in the molecular object and the number of each type of substructure.

[0028] The various types of substructures contained in the molecular object and the number of each type of substructure constitute a substructure set.

[0029] The set of substructures is stored in the molecular structure database along with the molecular identifier.

[0030] Because molecular objects contain various structural information about molecules, they are easily processed by various cheminformatics software. Therefore, this embodiment converts the textual structural expression of a molecule into a molecular object. By traversing the substructures of this molecular object, the various types of substructures contained in the molecule and their quantities are determined, so that the constructed set of substructures can comprehensively and accurately describe the structural composition of the molecule. This set of substructures is stored in a molecular structure database along with molecular identifiers. When it is necessary to determine the theoretical capacity of a molecule based on its set of substructures, the accurate set of substructures for any molecule can be efficiently obtained from this molecular structure database, thereby greatly improving the efficiency of determining the theoretical capacity of a molecule.

[0031] In some embodiments, the step of performing substructure traversal on the molecular object to determine the various types of substructures contained in the molecular object and the number of each type of substructure includes:

[0032] Obtain a substructure dictionary, which contains text structure expressions for various substructures;

[0033] The text structure expression of each substructure in the substructure dictionary is structurally matched with the molecular object to determine the various types of substructures contained in the molecular object and the number of each type of substructure.

[0034] In this embodiment, a substructure dictionary is used for structure matching, which systematically examines the various types and quantities of substructures contained in the molecular object, comprehensively mining molecular structural information without overlooking important substructures. This provides detailed and accurate basic data for subsequent screening of target substructures. Furthermore, using a pre-constructed substructure dictionary for structure matching avoids aimless searching and analysis of molecular structures, improving the efficiency of structural analysis and avoiding errors that may be caused by human judgment, thus enhancing the reliability of the results.

[0035] In some embodiments, the textual structural expression of the molecule is a Simplified Molecular Linear Input Specification (SMILES) expression, a Molecular Structure File (MOL) expression, an International Chemical Identifier (InChI) expression, or a Chemical Markup Language (CML) expression.

[0036] The text structure expression of the substructure is a SMILES expression or a simplified molecular input linear system SMARTS expression.

[0037] Because these textual structural expressions are widely supported by various cheminformatics software programs, automated calculations can be performed using these expressions, significantly improving the efficiency of molecular structural analysis.

[0038] In some embodiments, determining the theoretical capacity of the target molecule based on the number of lithium ions that the screened target substructure can bind includes:

[0039] The theoretical capacity of the target molecule is obtained by dividing the product of the number of lithium ions that the target substructure can bind and the Faraday constant by the molar mass of the molecule.

[0040] This embodiment closely adheres to fundamental electrochemical principles, accurately converting the number of lithium ions that a target molecule can bind into charge. This theoretically guarantees the accuracy of the calculated capacity. Furthermore, because this calculation method involves only simple mathematical operations, it is easily automated through programming, facilitating the batch calculation of the theoretical capacity of a large number of molecules and improving the computational efficiency of theoretical capacity calculation.

[0041] In some embodiments, the method further includes:

[0042] In response to a set update instruction, newly verified substructures capable of binding with lithium ions and the number of lithium ions that the substructures can bind are extracted from the set update instruction.

[0043] The newly verified substructures capable of binding with lithium ions and the number of lithium ions that the substructures can bind are added to the reference structure set.

[0044] As scientific research continues to advance, new substructures capable of binding with lithium ions and their binding capabilities are constantly being discovered and verified. By responding to set update commands, newly verified substructures capable of binding with lithium ions, along with the number of lithium ions they can bind, are promptly added to the reference structure set. This ensures that the data in the reference structure set always reflects the latest research results, thereby guaranteeing a more accurate and reliable theoretical capacity for target molecules determined based on the reference structure set. This helps researchers more accurately screen molecules with high energy storage potential, providing stronger support for the development of energy storage materials such as lithium-ion batteries.

[0045] Secondly, to achieve the above objectives, this application also proposes a molecular capacity determining device, the device comprising:

[0046] The first set acquisition module is used to acquire the set of substructures contained in the target molecule in the instruction in response to the molecular capacity determination instruction;

[0047] The second set acquisition module is used to acquire a reference structure set, which includes a variety of substructures that can bind to lithium ions and the number of lithium ions that each substructure can bind to.

[0048] The structure screening module is used to screen target substructures that can bind to lithium ions from the set of substructures contained in the target molecule based on the reference structure set.

[0049] The capacity determination module is used to determine the theoretical capacity of the target molecule based on the number of lithium ions that the screened target substructure can bind.

[0050] In some embodiments, the structure filtering module is configured to, for any seed structure in the reference structure set, query the substructure from the substructure set contained in the target molecule; if the substructure is found, determine the substructure as the target substructure and determine the number of target substructures contained in the substructure set; and if a query operation is performed on each type of substructure in the reference structure set, count the various types of target substructures contained in the substructure set and the number of each type of target substructure.

[0051] In some embodiments, the capacity determination module is configured to multiply the number of lithium ions that each type of target substructure can bind by the number of each type of target substructure to obtain the total number of lithium ions that each type of target substructure can bind; add the total number of lithium ions that each type of target substructure can bind to obtain the number of lithium ions that the target molecule can bind; and determine the theoretical capacity of the target molecule based on the number of lithium ions that the target molecule can bind.

[0052] In some embodiments, the first set acquisition module is configured to, in response to the molecular capacity determination instruction, extract the molecular identifier of the target molecule from the instruction; and, based on the molecular identifier, query the set of substructures corresponding to the molecular identifier from a molecular structure database, wherein the molecular structure database is used to store molecular identifiers and their corresponding sets of substructures.

[0053] In some embodiments, the apparatus further includes a module for building the molecular structure database, the module comprising:

[0054] The structure conversion unit is used to obtain the text structure expression of any molecule and convert the text structure expression into a molecule object;

[0055] The structure traversal unit is used to perform substructure traversal on the molecular object to determine the various types of substructures contained in the molecular object and the number of each type of substructure.

[0056] A set-forming unit is used to form a substructure set by combining the various types of substructures contained in the molecular object and the number of each type of substructure.

[0057] A data storage unit is used to store the substructure set and the molecular identifier in the molecular structure database.

[0058] In some embodiments, the structure traversal unit is used to obtain a substructure dictionary, which contains text structure expressions of various substructures; and to perform structure matching between the text structure expression of each substructure in the substructure dictionary and the molecule object to determine the various types of substructures contained in the molecule object and the number of various types of substructures contained therein.

[0059] In some embodiments, the textual structural expression of the molecule is a Simplified Molecular Linear Input Specification (SMILES) expression, a Molecular Structure File (MOL) expression, an International Chemical Identifier (InChI) expression, or a Chemical Markup Language (CML) expression.

[0060] The text structure expression of the substructure is a SMILES expression or a simplified molecular input linear system SMARTS expression.

[0061] In some embodiments, the capacity determination module is used to divide the product of the number of lithium ions that the target substructure can bind and the Faraday constant by the molar mass of the molecule to obtain the theoretical capacity of the target molecule.

[0062] In some embodiments, the apparatus further includes:

[0063] The set update module is used to respond to a set update instruction by extracting newly verified substructures that can bind to lithium ions and the number of lithium ions that the substructures can bind from the set update instruction; and adding the newly verified substructures that can bind to lithium ions and the number of lithium ions that the substructures can bind to the reference structure set.

[0064] Thirdly, to achieve the above objectives, this application also proposes a molecular capacity determination device, the device comprising: a memory, a processor, and a molecular capacity determination program stored in the memory and executable on the processor, the molecular capacity determination program being configured to implement the steps of the molecular capacity determination method as described above.

[0065] Fourthly, to achieve the above objectives, this application also proposes a storage medium storing a molecular capacity determination program, which, when executed by a processor, implements the steps of the molecular capacity determination method described above.

[0066] Fifthly, to achieve the above objectives, this application also proposes a computer program product comprising a computer program that, when executed by a processor, implements the steps of the molecular capacity determination method described above.

[0067] The above description is only an overview of the technical solution of this application. In order to better understand the technical means of this application, it can be implemented according to the contents of the specification. In order to make the above and other objects, features and advantages of this application more obvious and understandable, the following are specific embodiments of this application. Attached Figure Description

[0068] Various other advantages and benefits will become apparent to those skilled in the art upon reading the detailed description of the preferred embodiments below. The accompanying drawings are for illustrative purposes only and are not intended to limit the scope of this application. Furthermore, the same reference numerals denote the same parts throughout the drawings. In the drawings:

[0069] Figure 1 A flowchart illustrating a method for determining molecular capacity provided in some embodiments of this application;

[0070] Figure 2 A flowchart illustrating another method for determining molecular capacity provided in some embodiments of this application;

[0071] Figure 3 A schematic diagram illustrating a molecular structure analysis process provided for some embodiments of this application;

[0072] Figure 4 A schematic diagram of the module structure of a molecular capacity determination device provided in some embodiments of this application;

[0073] Figure 5 This is a schematic diagram of the hardware operating environment involved in the molecular capacity determination method in the embodiments of this application.

[0074] The realization of the purpose, functional features and advantages of this application will be further explained in conjunction with the embodiments and with reference to the accompanying drawings. Detailed Implementation

[0075] The embodiments of the technical solution of this application will now be described in detail with reference to the accompanying drawings. These embodiments are only used to more clearly illustrate the technical solution of this application and are therefore merely examples, and should not be used to limit the scope of protection of this application.

[0076] Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this application pertains; the terminology used herein is for the purpose of describing particular embodiments only and is not intended to limit the application; the terms “comprising” and “having”, and any variations thereof, in the specification, claims, and foregoing description of the drawings are intended to cover non-exclusive inclusion.

[0077] In the description of the embodiments of this application, technical terms such as "first" and "second" are used only to distinguish different objects and should not be construed as indicating or implying relative importance or implicitly specifying the number, specific order, or primary and secondary relationship of the indicated technical features. In the description of the embodiments of this application, "multiple" means two or more, unless otherwise explicitly defined.

[0078] In this document, the term "embodiment" means that a particular feature, structure, or characteristic described in connection with an embodiment may be included in at least one embodiment of this application. The appearance of this phrase in various places throughout the specification does not necessarily refer to the same embodiment, nor is it a separate or alternative embodiment mutually exclusive with other embodiments. It will be explicitly and implicitly understood by those skilled in the art that the embodiments described herein can be combined with other embodiments.

[0079] In the description of the embodiments in this application, the term "and / or" is merely a description of the relationship between related objects, indicating that three relationships can exist. For example, A and / or B can represent: A existing alone, A and B existing simultaneously, and B existing alone. Additionally, the character " / " in this document generally indicates that the preceding and following related objects have an "or" relationship.

[0080] In the description of the embodiments of this application, the term "multiple" refers to two or more (including two), similarly, "multiple sets" refers to two or more (including two sets), and "multiple pieces" refers to two or more (including two pieces).

[0081] In the description of the embodiments of this application, the technical terms "center," "longitudinal," "lateral," "length," "width," "thickness," "upper," "lower," "front," "rear," "left," "right," "vertical," "horizontal," "top," "bottom," "inner," "outer," "clockwise," "counterclockwise," "axial," "radial," and "circumferential" indicate the orientation or positional relationship based on the orientation or positional relationship shown in the accompanying drawings. They are only for the convenience of describing the embodiments of this application and simplifying the description, and are not intended to indicate or imply that the device or element referred to must have a specific orientation, or be constructed and operated in a specific orientation. Therefore, they should not be construed as limitations on the embodiments of this application.

[0082] In the description of the embodiments of this application, unless otherwise expressly specified and limited, technical terms such as "installation," "connection," "joining," and "fixing" should be interpreted broadly. For example, they can refer to a fixed connection, a detachable connection, or an integral part; they can refer to a mechanical connection or an electrical connection; they can refer to a direct connection or an indirect connection through an intermediate medium; they can refer to the internal communication of two components or the interaction between two components. For those skilled in the art, the specific meaning of the above terms in the embodiments of this application can be understood according to the specific circumstances.

[0083] The theoretical capacity of a molecular material refers to the electrical capacity that the material could provide, assuming all lithium ions participate in the electrochemical reaction. This capacity is calculated under ideal conditions and helps researchers understand the maximum energy storage potential of molecular materials. This allows researchers to specifically search for molecular materials with higher theoretical capacities to create high-performance batteries. To quickly search for molecular materials with high theoretical capacities from a large pool of materials and address the problem of excessively long battery development cycles caused by manually determining molecular capacity, related technologies generally use the correspondence between the structure and theoretical capacity of some molecular materials to train a model. This model is then used to predict the theoretical capacity of other molecular materials. The dataset used to train the model is crucial; its quality, coverage, and quantity greatly affect the model's generalization ability. Therefore, this method is limited by the dataset used for training, often leading to inaccurate predictions of the theoretical capacity of some novel molecular materials.

[0084] In this embodiment, in response to a molecular capacity determination command, the set of substructures contained in the target molecule is obtained. This is equivalent to breaking down the complex target molecule into multiple basic substructure units, which facilitates a comprehensive and detailed analysis of the target molecule's structure. Then, based on a reference structure set, target substructures capable of binding to lithium ions are screened from the set of substructures contained in the target molecule. Since the reference structure set contains various substructures capable of binding to lithium ions and the number of lithium ions that each substructure can bind, screening using the reference structure set can accurately identify the substructures in the target molecule that truly contribute to the theoretical capacity, excluding those substructures unrelated to lithium ion binding. Then, based on the number of lithium ions that the screened target substructures can bind, the theoretical capacity of the target molecule can be determined.

[0085] This molecular capacity determination scheme analyzes the substructure of molecules and calculates theoretical capacity based on the chemical nature of the molecular structure's binding with lithium ions. Regardless of whether the molecular material is novel or known, even if its overall structure is novel, as long as the included substructures are known, its theoretical capacity can be accurately determined, greatly improving its adaptability to novel molecular materials and increasing the accuracy of determining molecular theoretical capacity. Furthermore, this scheme pre-constructs a reference structure set containing multiple substructures that can bind to lithium ions and the number of lithium ions they can bind, providing a clear reference standard for screening. When screening the substructures of target molecules, the reference structure set allows for rapid comparison and screening to identify the target substructures within the target molecule, eliminating the need to re-examine the lithium-ion binding characteristics of each substructure, saving significant research and judgment time. Subsequently, based on the number of lithium ions that the target substructure can bind, the theoretical capacity of the target molecule is determined, facilitating the rapid screening of molecules with high theoretical capacity from a large number of molecules, reducing experimental screening time and costs. This significantly shortens the R&D cycle and accelerates the development of new high-performance battery materials.

[0086] The molecular capacity determination scheme disclosed in this application can be applied to various scenarios. For example, in battery material research and development. In lithium-ion batteries, the performance of the cathode material plays a crucial role in battery capacity. Researchers can use this scheme to quickly screen potential cathode material molecules with high theoretical capacity from a large organic molecule library. This reduces the blind spots in experimental testing and accelerates the research and development process of new cathode materials. Alternatively, this scheme can also be applied to material performance evaluation. For example, in addition to battery materials, in other energy storage fields, such as supercapacitors and other materials research involving lithium-ion storage, this scheme can be used to evaluate the theoretical energy storage capacity of material molecules. Of course, this scheme can also be applied to other scenarios, and this application does not limit its application to these.

[0087] Please refer to Figure 1 , Figure 1 This application provides a flowchart illustrating a method for determining molecular capacity according to some embodiments. The method is executed by a molecular capacity determination device and includes the following steps:

[0088] S110, in response to the molecular capacity determination command, obtains the set of substructures contained in the target molecule in the command;

[0089] S120, Obtain a set of reference structures, which contains a variety of substructures that can bind to lithium ions and the number of lithium ions that each substructure can bind.

[0090] S130, based on a set of reference structures, selects target substructures that can bind to lithium ions from the set of substructures contained in the target molecule.

[0091] S140 determines the theoretical capacity of the target molecule based on the number of lithium ions that the screened target substructure can bind.

[0092] A molecular capacity determination command is a command issued by a user or system to instruct the molecular capacity determination device to determine the theoretical molecular capacity. In practical applications, it can be a specific operational command input by battery researchers into the relevant software system of the molecular capacity determination device to evaluate the performance of a new material, triggering a series of subsequent calculation and analysis processes.

[0093] A target molecule refers to a specific molecule whose theoretical capacity needs to be determined. It is the core research object of the entire process and can be a newly synthesized compound molecule, a potential battery material molecule selected from a database, etc. A molecule is composed of multiple smaller structural units, which are called substructures. The set of substructures contained in a target molecule is the sum of all the substructures obtained after disassembling the target molecule. For example, a complex organic molecule may contain multiple substructures such as benzene rings, carboxyl groups, and hydroxyl groups; these substructures together constitute the set of substructures of the target molecule.

[0094] A reference structure set is a pre-built database or dataset that stores information on various known substructures capable of binding to lithium ions. It includes not only the chemical structural characteristics of these substructures but also the number of lithium ions that each substructure can bind. For example, research teams, through extensive experiments and studies, have compiled common lithium-ion-binding substructures and their related data into a reference structure set, facilitating rapid comparison and use in new research.

[0095] Target substructures are those substructures that can bind to lithium ions, selected from the set of substructures contained in the target molecule based on a reference structure set. These substructures are the ones that truly contribute to the theoretical capacity and are the key part that determines the theoretical capacity of the target molecule. For example, if a target molecule contains multiple substructures, by comparing them with the reference structure set, it is found that some of these substructures can bind to lithium ions; these substructures are the target substructures.

[0096] The theoretical capacity of a molecule, also known as theoretical specific capacity, is the amount of charge corresponding to the lithium ions that a unit mass of that molecule can store. In other words, it is the electrical capacity provided by all the lithium ions in a unit mass of that molecule participating in the electrochemical reaction. It is one of the important indicators for evaluating the performance of molecular materials. In battery material research, a higher theoretical capacity indicates that the material can store more lithium ions under the same conditions, potentially providing higher energy density for batteries.

[0097] In this embodiment, in response to a molecular capacity determination command, the set of substructures contained in the target molecule is obtained. This is equivalent to breaking down the complex target molecule into multiple basic substructure units, which facilitates a comprehensive and detailed analysis of the target molecule's structure. Then, based on a reference structure set, target substructures capable of binding with lithium ions are screened from the set of substructures contained in the target molecule. Since the reference structure set contains various substructures capable of binding with lithium ions and the number of lithium ions that each substructure can bind, screening using the reference structure set can accurately identify the substructures in the target molecule that truly contribute to the theoretical capacity, excluding those substructures unrelated to lithium ion binding. Then, based on the number of lithium ions that the screened target substructures can bind, the theoretical capacity of the target molecule can be determined. This approach analyzes at the substructure level of the molecule, calculating the theoretical capacity based on the chemical nature of the molecular structure's binding with lithium ions. Regardless of whether the molecular material is novel or known, even if its overall structure is novel, as long as the contained substructures are known, its theoretical capacity can be accurately determined, greatly improving the adaptability to novel molecular materials and increasing the accuracy of determining the theoretical capacity of molecules.

[0098] In some embodiments, the target substructure contained in the substructure set is determined by traversing the substructures in the reference structure set. Specifically, based on the reference structure set, target substructures capable of binding to lithium ions are screened from the substructure set contained in the target molecule, including: for any seed structure in the reference structure set, querying the substructure contained in the target molecule for that substructure; if the substructure is found, identifying that substructure as the target substructure, and determining the number of such target substructures contained in the substructure set. When a query operation is performed on each type of substructure in the reference structure set, the various types of target substructures contained in the substructure set and the number of each type of target substructure are counted.

[0099] Since all substructures in the reference structure set can bind to lithium ions, for any substructure in the reference structure set, as long as the substructure can be found in the substructure set, it means that the target molecule contains the substructure, which is the target substructure in the target molecule that can bind to lithium ions.

[0100] This application's embodiments accurately identify all target substructures capable of binding to lithium ions by comparing the set of substructures of the target molecule with the set of reference structures one by one, thus avoiding the omission of key substructures. This accurate screening of target substructures and counting of their numbers provides a reliable basis for subsequently determining the theoretical capacity of the target molecule.

[0101] In some embodiments, determining the theoretical capacity of a target molecule based on the number of lithium ions that the selected target substructures can bind includes: multiplying the number of lithium ions that each type of target substructure can bind by the number of each type of target substructure to obtain the total number of lithium ions that each type of target substructure can bind; summing the total number of lithium ions that each type of target substructure can bind to obtain the number of lithium ions that the target molecule can bind; and determining the theoretical capacity of the target molecule based on the number of lithium ions that the target molecule can bind.

[0102] The number of lithium ions that each type of target substructure can bind is recorded in the reference structure set, and therefore can be looked up from the reference structure set. The total number of lithium ions that each type of target substructure can bind is obtained by multiplying the number of lithium ions that each type of target substructure can bind by the total number of target substructures of that type. It reflects the total number of lithium ions that all target substructures of a specific type in the target molecule can bind. For example, if a certain type of target substructure can bind 2 lithium ions, and there are 3 target substructures of that type in the target molecule, then the total number of lithium ions that this type of target substructure can bind is 6.

[0103] The number of lithium ions that a target molecule can bind is the sum of the total number of lithium ions that can bind to all types of target substructures. It represents the total number of lithium ions that the entire target molecule can bind under ideal conditions. This value comprehensively considers the binding capacity of all different types of target substructures in the target molecule.

[0104] This application's embodiments employ a clear step-by-step approach: first, the total number of lithium ions that each type of target substructure can bind is calculated separately; then, these calculations are summed to obtain the total number of lithium ions that the target molecule can bind; finally, the theoretical capacity is determined based on this sum. This step-by-step calculation method fully considers the number and binding capacity of different types of target substructures in the target molecule, enabling accurate calculation of the target molecule's theoretical capacity and providing reliable data support for subsequent material evaluation and applications.

[0105] In some embodiments, the set of substructures contained in the target molecule is queried from a molecular structure database. A molecular structure database is a database specifically designed to store molecular-related information. This database stores molecular identifiers and their corresponding sets of substructures. It is an important information source, providing data support for obtaining the set of substructures of the target molecule. Specifically, in response to a molecular capacity determination command, the molecular capacity determination device extracts the molecular identifier of the target molecule from the command; based on the molecular identifier, it queries the molecular structure database for the set of substructures corresponding to that molecular identifier.

[0106] Molecular identifiers are unique identifiers for target molecules, used to accurately distinguish and locate different molecules. They can be the molecule's name, number, textual structural expression, or other information that uniquely represents the molecule. Storing molecular identifiers and their corresponding substructure sets in a molecular structure database facilitates unified management and maintenance of molecular information.

[0107] It should be noted that this molecular structure database can be updated in real time. For example, when a new organic molecule is discovered, the set of substructures of the new organic molecule is obtained, and the molecular identifier of the new organic molecule and its set of substructures are added to the molecular structure database.

[0108] This application extracts molecular identifiers from the molecular capacity determination instruction and then queries the corresponding substructure set in the molecular structure database based on the molecular identifiers. This method can quickly and accurately obtain the substructure information of the target molecule. Compared with other methods that may require traversing large amounts of data or performing complex searches, this scheme greatly shortens the time for obtaining the substructure set of the target molecule and improves the efficiency of the entire molecular capacity determination process.

[0109] In some embodiments, the process of constructing a molecular structure database includes: obtaining the text structure expression of any molecule and converting the text structure expression into a molecular object; performing substructure traversal on the molecular object to determine the various types of substructures contained in the molecular object and the number of each type of substructure; constructing a substructure set by combining the various types of substructures contained in the molecular object and the number of each type of substructure; and storing the substructure set and molecular identifiers in the molecular structure database.

[0110] Among these, the textual structural expression of a molecule is a way of describing the molecular structure in text form. This textual form conveys information such as the atomic composition and connections of the molecule. For example, a large number of textual structural expressions of organic molecules can be obtained from open-source databases or datasets. Examples include PubChem (The PubChem Project) and QM9 (Quantum Machine 9).

[0111] A molecular object is a computer-processable object form obtained by converting a text structure expression. In programming or data processing, a molecular object can contain various properties and methods of a molecule, facilitating further analysis and manipulation of the molecular structure, such as storing atomic information and chemical bond information. For example, this molecular object is a mol object. A mol object is an important data structure used to represent molecular structure, typically created and processed by cheminformatics software. A mol object contains detailed information about all atoms in the molecule, chemical bond information between atoms, and molecular properties.

[0112] Substructure traversal involves examining and analyzing each substructure in a molecular object to identify different types of substructures, such as specific functional groups, and to count the number of each type of substructure.

[0113] For example, after acquiring the textual structural expression of any molecule, the molecular capacity determination device converts the textual structural expression into a molecular object using RDKit (Rational Design Kit); then, it performs substructure traversal on the molecular object to determine the various types of substructures contained in the molecular object and the number of each type of substructure. RDKit is an open-source tool for cheminformatics and drug design.

[0114] Since molecular objects contain various structural information about molecules, making them easy to process with various cheminformatics software, this embodiment converts the textual structural expression of a molecule into a molecular object. By traversing the substructures of this molecular object, the various types and quantities of substructures contained in the molecule are determined, enabling the constructed set of substructures to comprehensively and accurately describe the structural composition of the molecule. This set of substructures is stored in a molecular structure database, corresponding to molecular identifiers. Subsequently, when it is necessary to determine the theoretical capacity of a molecule based on its substructure set, the accurate set of substructures for any molecule can be efficiently retrieved from this molecular structure database, thereby greatly improving the efficiency of determining the theoretical capacity of a molecule.

[0115] In some embodiments, performing substructure traversal on a molecule object to determine the various types of substructures contained in the molecule object and the number of each type of substructure includes: obtaining a substructure dictionary containing text structure expressions for various substructures; and performing structure matching between the text structure expression of each substructure in the substructure dictionary and the molecule object to determine the various types of substructures contained in the molecule object and the number of each type of substructure.

[0116] The substructure dictionary is a data collection containing multiple key-value pairs. The key is the substructure identifier. The value is a textual structural expression of the substructure, describing its composition and connection methods. For example, the substructure dictionary can be updated in real time. For instance, when a new substructure is discovered or the expression of an existing substructure needs to be modified, this can be done directly in the substructure dictionary. This flexibility allows the scheme to adapt to evolving chemical knowledge and research needs.

[0117] Structural matching of the text structure expression of each substructure in the substructure dictionary with the molecule object involves comparing and analyzing the text structure expression of each substructure in the substructure dictionary with the molecule object. The purpose is to determine whether the molecule object contains a substructure corresponding to that substructure expression. If it does, it can be determined that the molecule object contains a substructure of that type, and its number can be further counted.

[0118] Table 1 below lists the text structure expressions for various substructures included in the substructure dictionary. In Table 1, Id (Identifier) ​​is the substructure number. Name is the name of the substructure. SMARTS is the SMARTS expression for the substructure.

[0119]

[0120]

[0121]

[0122]

[0123]

[0124] Table 1

[0125] In this embodiment, a substructure dictionary is used for structure matching, which systematically examines the various types and quantities of substructures contained in the molecular object, comprehensively mining molecular structural information without overlooking important substructures. This provides detailed and accurate basic data for subsequent screening of target substructures. Furthermore, using a pre-constructed substructure dictionary for structure matching avoids aimless searching and analysis of molecular structures, improving the efficiency of structural analysis and avoiding errors that may be caused by human judgment, thus enhancing the reliability of the results.

[0126] In some embodiments, the textual structure expression of a molecule is a SMILES (Simplified Molecular Input Line Entry System) expression, a MOL (Molecular Structure File) expression, an InChI (IUPAC International Chemical Identifier) ​​expression, or a CML (Chemical Markup Language) expression.

[0127] Among them, SMILES expressions are a specification for explicitly describing molecular structures using ASCII (American Standard Code for Information Interchange) strings, representing information such as atoms and chemical bonds through specific characters and rules. MOL expressions are the molecular structure information stored in MOL files, containing detailed information such as atomic coordinates, atom types, and chemical bond connections. InChI expressions are a standard format for uniquely identifying the structure of chemical substances, containing rich chemical structure information, and can be used for the identification, retrieval, and communication of chemical substances. CML expressions are a language based on XML (eXtensible Markup Language) for describing chemical structures, reactions, properties, and other chemical information.

[0128] In some embodiments, the textual structural expression of the substructure is a SMILES expression or a SMARTS (SMiles A Bitrary Target Specification) expression. SMILES is a language for describing molecular structural patterns, derived from SMILES.

[0129] Of course, in addition to the text structure expressions mentioned above, other types of text structure expressions can also be used, and this application embodiment does not limit this.

[0130] Because these expressions are widely supported by various cheminformatics software programs, automated calculations can be performed using these expressions, significantly improving the efficiency of molecular structure analysis.

[0131] In some embodiments, after screening target substructures capable of binding lithium ions from the set of substructures of the target molecule, the theoretical capacity of the target molecule is determined based on the number of lithium ions that the screened target substructures can bind, including: dividing the product of the number of lithium ions that the target substructures can bind and the Faraday constant by the molar mass of the molecule to obtain the theoretical capacity of the target molecule.

[0132] For example, the theoretical capacity of the target molecule is determined by the formula C = nF / 3.6M. Here, C is the theoretical capacity of the molecule, in mAh / g (milliampere-hours per gram). n is the number of lithium ions that the screened target substructure can bind, i.e., the number of lithium ions that the target molecule can bind. F is the Faraday constant, with a value of 96485 C / mol (coulombs per mole). M is the molar mass of the molecule, in g / mol (grams per mole). 3.6 is a unit conversion factor used to convert the unit of charge from coulomb to milliampere-hour.

[0133] This embodiment closely adheres to fundamental electrochemical principles, accurately converting the number of lithium ions that a target molecule can bind into charge. This theoretically guarantees the accuracy of the calculated capacity. Furthermore, because this calculation method involves only simple mathematical operations, it is easily automated through programming, facilitating the batch calculation of the theoretical capacity of a large number of molecules and improving the computational efficiency of theoretical capacity calculation.

[0134] In some embodiments, considering the continuous development and updating of chemical knowledge related to lithium-ion binding, new research findings may reveal more substructures capable of binding with lithium ions and their binding capabilities. Accordingly, in response to an assembly update command, newly verified substructures capable of binding with lithium ions and the number of lithium ions that each substructure can bind are extracted from the assembly update command; these newly verified substructures and the number of lithium ions they can bind are added to the reference structure set. Here, the assembly update command is a command issued by a user or system to trigger an update operation on the reference structure set.

[0135] Table 2 below shows the various substructures in the reference structure set that can bind to lithium ions, as well as the number of lithium ions that each substructure can bind.

[0136] Id Name Number of lithium ions bound 1 fr_C_O (carbonyl group) 1 2 fr_C_S (thiocarbonyl) 1 3 fr_Imine (imine) 1 4 fr_azo (azo group) 2 5 fr_nitrile (nitrile group) 1 6 fr_nitro (nitro) 2 7 fr_nitroso (nitroso) 1 8 fr_phos_acid (phosphate group) 2 9 fr_sulfonamd (sulfonamide group) 2 10 fr_sulfone (sulfone group) 2 11 fr_tetrazole (tetrazole ring) 3

[0137] Table 2

[0138] For example, if the text structure expression of the target molecule is S=C1C=CC(=S)C=C1, using the above reference structure set, the target substructure contained in the target molecule can be determined to be fr_C_S, and the number of times this target substructure is contained is 2. As another example, if the text structure expression of the target molecule is N#CC#N, the target substructure contained in the target molecule can be determined to be fr_nitrile, and the number of times this target substructure is contained is 2.

[0139] As scientific research continues to advance, new substructures capable of binding with lithium ions and their binding capabilities are constantly being discovered and verified. By responding to set update instructions and promptly adding newly verified lithium-ion-binding substructures and the number of lithium ions they can bind to the reference structure set, it is possible to ensure that the data in the reference structure set always reflects the latest research results, improving the accuracy and timeliness of the data. This ensures that the theoretical capacity of target molecules determined based on the reference structure set is more accurate and reliable. This helps researchers more accurately screen molecules with high energy storage potential, providing stronger support for the development of energy storage materials such as lithium-ion batteries.

[0140] Figure 2 This is a flowchart illustrating a method for determining molecular capacity provided in some embodiments of this application. (Reference) Figure 2 The process includes the following steps:

[0141] S210, obtain the molecular structure, i.e., the textual structural expression of the molecule.

[0142] S220 determines the various types of substructures contained in the molecule and the number of each type of substructure.

[0143] S230 determines the target substructures in the molecule that can bind to lithium ions and the number of such substructures.

[0144] S240 represents the number of lithium ions that a molecule can bind to.

[0145] S250 is used to calculate the theoretical capacity of a molecule.

[0146] The implementation methods of each step have been described in detail in the above embodiments, and will not be repeated here.

[0147] Figure 3 This is a schematic diagram illustrating a molecular structure analysis process provided for some embodiments of this application. (Reference) Figure 3 This includes the following steps:

[0148] S310: Input the text structure expression of the molecule in the cheminformatics software.

[0149] S320 is a software that converts text structure expressions into molecular objects.

[0150] S330 uses this software to perform substructure traversal on molecular objects based on a substructure dictionary.

[0151] S340: Obtain the various types of substructures contained in the molecule output by the software, as well as the number of each type of substructure.

[0152] The implementation methods of each step have been described in detail in the above embodiments, and will not be repeated here.

[0153] This application also proposes a molecular capacity determination device, referencing... Figure 4 The molecular capacity determination device includes:

[0154] The first set acquisition module 10 is used to acquire the set of substructures contained in the target molecule in the instruction in response to the molecular capacity determination instruction.

[0155] The second set acquisition module 20 is used to acquire a reference structure set, which contains a variety of substructures that can bind to lithium ions and the number of lithium ions that each substructure can bind to.

[0156] The structure screening module 30 is used to screen target substructures that can bind to lithium ions from the set of substructures contained in the target molecule based on the reference structure set.

[0157] The capacity determination module 40 is used to determine the theoretical capacity of the target molecule based on the number of lithium ions that the screened target substructure can bind.

[0158] In some embodiments, the structure filtering module 30 is used to query the substructure from the substructure set contained in the target molecule for any seed structure in the reference structure set; if a substructure is found, the substructure is identified as the target substructure, and the number of target substructures contained in the substructure set is determined; if a query operation is performed on each type of substructure in the reference structure set, the various types of target substructures contained in the substructure set and the number of each type of target substructure are counted.

[0159] In some embodiments, the capacity determination module 40 is used to multiply the number of lithium ions that can be bound by various types of target substructures by the number of various types of target substructures to obtain the total number of lithium ions that can be bound by various types of target substructures; to add the total number of lithium ions that can be bound by various types of target substructures to obtain the number of lithium ions that the target molecule can bind; and to determine the theoretical capacity of the target molecule based on the number of lithium ions that the target molecule can bind.

[0160] In some embodiments, the first set acquisition module 10 is used to extract the molecular identifier of the target molecule from the molecular capacity determination instruction in response to the instruction; and to query the set of substructures corresponding to the molecular identifier from the molecular structure database based on the molecular identifier, wherein the molecular structure database is used to store the molecular identifier and the corresponding set of substructures.

[0161] In some embodiments, the device further includes a molecular structure database construction module, the construction module comprising:

[0162] The structure transformation unit is used to obtain the text structure expression of any molecule and convert the text structure expression into a molecule object;

[0163] The structure traversal unit is used to perform substructure traversal on a molecular object to determine the various types of substructures contained in the molecular object and the number of each type of substructure.

[0164] A set of constituent units is used to form a set of substructures by including the various types of substructures contained in a molecular object and the number of each type of substructure.

[0165] The data storage unit is used to store the substructure set and its corresponding molecular identifier in the molecular structure database.

[0166] In some embodiments, the structure traversal unit is used to obtain a substructure dictionary, which contains text structure expressions of various substructures; and to perform structure matching between the text structure expression of each substructure in the substructure dictionary and the molecule object to determine the various types of substructures contained in the molecule object and the number of each type of substructure contained therein.

[0167] In some embodiments, the textual structural expression of a molecule is a simplified molecular linear input specification (SMILES) expression, a molecular structure file (MOL) expression, an international chemical identifier (InChI) expression, or a chemical markup language (CML) expression.

[0168] The text structure expression for the substructure is either a SMILES expression or a simplified SMARTS expression for the linear system of the molecule input.

[0169] In some embodiments, the capacity determination module 40 is used to divide the product of the number of lithium ions that the target substructure can bind and the Faraday constant by the molar mass of the molecule to obtain the theoretical capacity of the target molecule.

[0170] In some embodiments, the apparatus further includes:

[0171] The set update module is used to respond to the set update command, extract newly verified substructures that can bind to lithium ions and the number of lithium ions that the substructures can bind to; and add the newly verified substructures that can bind to lithium ions and the number of lithium ions that the substructures can bind to to the reference structure set.

[0172] The molecular capacity determination apparatus provided in this application employs the molecular capacity determination method described in the above embodiments. Its beneficial effects are the same as those of the molecular capacity determination method provided in the above embodiments. Furthermore, other technical features of the molecular capacity determination apparatus are the same as those disclosed in the methods of the above embodiments, and will not be repeated here.

[0173] Furthermore, this application also proposes a molecular capacity determination device, which includes: a memory, a processor, and a molecular capacity determination program stored in the memory and executable on the processor. The molecular capacity determination program is configured to implement the steps of the molecular capacity determination method described above.

[0174] The following is for reference. Figure 5 The diagram illustrates a structural schematic suitable for implementing the molecular capacity determination device in the embodiments of this application. The molecular capacity determination device in the embodiments of this application may include, but is not limited to, mobile terminals such as mobile phones, laptops, digital broadcast receivers, PDAs (Personal Digital Assistants), PADs (Portable Application Description), PMPs (Portable Media Players), in-vehicle terminals (e.g., in-vehicle navigation terminals), and fixed terminals such as digital TVs and desktop computers. Figure 5 The molecular capacity determination device shown is merely an example and should not impose any limitation on the functionality and scope of use of the embodiments of this application.

[0175] like Figure 5As shown, the molecular capacity determination device may include a processing unit 1001 (e.g., a central processing unit, a graphics processing unit, etc.) that can perform various appropriate actions and processes according to a program stored in a read-only memory (ROM) 1002 or a program loaded from a storage device 1003 into a random access memory (RAM) 1004. The RAM 1004 also stores various programs and data required for the operation of the molecular capacity determination device. The processing unit 1001, ROM 1002, and RAM 1004 are interconnected via a bus 1005. An input / output (I / O) interface 1006 is also connected to the bus. Typically, the following systems can be connected to the I / O interface 1006: input devices 1007 including, for example, a touchscreen, touchpad, keyboard, mouse, image sensor, microphone, accelerometer, gyroscope, etc.; output devices 1008 including, for example, a liquid crystal display (LCD), speaker, vibrator, etc.; storage devices 1003 including, for example, magnetic tape, hard disk, etc.; and communication devices 1009. Communication device 1009 allows the molecular volume determination device to communicate wirelessly or wiredly with other devices to exchange data. While the figure shows a molecular volume determination device with various systems, it should be understood that implementation or possession of all the systems shown is not required. More or fewer systems may be implemented alternatively.

[0176] Specifically, according to the embodiments disclosed in this application, the processes described above with reference to the flowcharts can be implemented as computer software programs. For example, embodiments disclosed in this application include a computer program product comprising a computer program carried on a computer-readable medium, the computer program containing program code for performing the methods shown in the flowcharts. In such embodiments, the computer program can be downloaded and installed from a network via a communication device, or installed from storage device 1003, or installed from ROM 1002. When the computer program is executed by processing device 1001, it performs the functions defined in the methods of the embodiments disclosed in this application.

[0177] The molecular capacity determination device provided in this application employs the molecular capacity determination method described in the above embodiments. Its beneficial effects are the same as those of the molecular capacity determination method provided in the above embodiments. Furthermore, other technical features of the molecular capacity determination device are the same as those disclosed in the methods of the above embodiments, and will not be repeated here.

[0178] This application also provides a storage medium storing a molecular capacity determination program, which, when executed by a processor, implements the steps of the molecular capacity determination method described above.

[0179] The beneficial effects of the storage medium provided in this application are the same as those of the molecular capacity determination method provided in the above embodiments, and will not be repeated here.

[0180] This application also provides a computer program product, including a computer program that, when executed by a processor, implements the steps of the molecular capacity determination method described above.

[0181] The beneficial effects of the computer program product provided in this application are the same as those of the molecular capacity determination method provided in the above embodiments, and will not be repeated here.

[0182] It should be noted that the workflow described above is merely illustrative and does not limit the scope of protection of this application. In practical applications, those skilled in the art can select some or all of it to achieve the purpose of this embodiment according to actual needs, and no restrictions are imposed here.

[0183] In addition, for technical details not described in detail in this embodiment, please refer to the molecular capacity determination method provided in any embodiment of this application, which will not be repeated here.

[0184] Finally, it should be noted that the above embodiments are only used to illustrate the technical solutions of this application, and not to limit them. Although this application has been described in detail with reference to the foregoing embodiments, those skilled in the art should understand that modifications can still be made to the technical solutions described in the foregoing embodiments, or equivalent substitutions can be made to some or all of the technical features therein. These modifications or substitutions do not cause the essence of the corresponding technical solutions to deviate from the scope of the technical solutions of the embodiments of this application, and they should all be covered within the scope of the claims and specification of this application. In particular, as long as there is no structural conflict, the various technical features mentioned in the embodiments can be combined in any way. This application is not limited to the specific embodiments disclosed herein, but includes all technical solutions falling within the scope of the claims.

Claims

1. A method for determining molecular capacity, characterized in that, The method includes: In response to a molecular capacity determination command, the set of substructures contained in the target molecule in the command is obtained; Obtain a set of reference structures, which includes a variety of substructures that can bind to lithium ions and the number of lithium ions that each substructure can bind. Based on the reference structure set, target substructures that can bind to lithium ions are screened from the set of substructures contained in the target molecule. The theoretical capacity of the target molecule is determined based on the number of lithium ions that the selected target substructure can bind.

2. The method as described in claim 1, characterized in that, The step of screening target substructures capable of binding to lithium ions from the set of substructures contained in the target molecule based on the reference structure set includes: For any seed structure in the reference structure set, the substructure is queried from the substructure set contained in the target molecule. If the substructure is found, the substructure is identified as the target substructure, and the number of target substructures contained in the substructure set is determined. When a query operation is performed on each substructure in the reference structure set, the number of target substructures of each type contained in the substructure set and the number of target substructures of each type are counted.

3. The method as described in claim 2, characterized in that, Determining the theoretical capacity of the target molecule based on the number of lithium ions that the screened target substructure can bind includes: Multiply the number of lithium ions that each type of target substructure can bind by the number of each type of target substructure to obtain the total number of lithium ions that each type of target substructure can bind. The total number of lithium ions that can be bound by each type of target substructure is added together to obtain the number of lithium ions that the target molecule can bind. The theoretical capacity of the target molecule is determined based on the number of lithium ions that the target molecule can bind.

4. The method as described in claim 1, characterized in that, The step of responding to a molecular capacity determination command by acquiring the set of substructures contained in the target molecule in the command includes: In response to the molecular capacity determination instruction, the molecular identifier of the target molecule is extracted from the instruction; Based on the molecular identifier, the set of substructures corresponding to the molecular identifier is queried from the molecular structure database, which is used to store molecular identifiers and their corresponding sets of substructures.

5. The method as described in claim 4, characterized in that, The process of constructing the molecular structure database includes: Obtain the text structure expression of any molecule and convert the text structure expression into a molecule object; The molecular object is subjected to substructure traversal to determine the various types of substructures contained in the molecular object and the number of each type of substructure. The various types of substructures contained in the molecular object and the number of each type of substructure constitute a substructure set. The set of substructures is stored in the molecular structure database along with the molecular identifier.

6. The method as described in claim 5, characterized in that, The step of performing substructure traversal on the molecular object to determine the various types of substructures contained in the molecular object and the number of each type of substructure includes: Obtain a substructure dictionary, which contains text structure expressions for various substructures; The text structure expression of each substructure in the substructure dictionary is structurally matched with the molecular object to determine the various types of substructures contained in the molecular object and the number of each type of substructure.

7. The method as described in claim 6, characterized in that, The textual structure expression of the molecule can be a simplified molecular linear input specification (SMILES) expression, a molecular structure file (MOL) expression, an international chemical identifier (InChI) expression, or a chemical markup language (CML) expression. The text structure expression of the substructure is a SMILES expression or a simplified molecular input linear system SMARTS expression.

8. The method as described in claim 1, characterized in that, Determining the theoretical capacity of the target molecule based on the number of lithium ions that the screened target substructure can bind includes: The theoretical capacity of the target molecule is obtained by dividing the product of the number of lithium ions that the target substructure can bind and the Faraday constant by the molar mass of the molecule.

9. The method as described in claim 1, characterized in that, The method further includes: In response to a set update instruction, newly verified substructures capable of binding with lithium ions and the number of lithium ions that the substructures can bind are extracted from the set update instruction. The newly verified substructures capable of binding with lithium ions and the number of lithium ions that the substructures can bind are added to the reference structure set.

10. A molecular capacity determining device, characterized in that, The device includes: The first set acquisition module is used to acquire the set of substructures contained in the target molecule in the instruction in response to the molecular capacity determination instruction; The second set acquisition module is used to acquire a reference structure set, which includes a variety of substructures that can bind to lithium ions and the number of lithium ions that each substructure can bind to. The structure screening module is used to screen target substructures that can bind to lithium ions from the set of substructures contained in the target molecule based on the reference structure set. The capacity determination module is used to determine the theoretical capacity of the target molecule based on the number of lithium ions that the screened target substructure can bind.

11. A molecular capacity determination device, characterized in that, The device includes: a memory, a processor, and a molecular capacity determination program stored in the memory and executable on the processor, the molecular capacity determination program being configured to implement the steps of the molecular capacity determination method as described in any one of claims 1 to 9.

12. A storage medium, characterized in that, The storage medium stores a molecular capacity determination program, which, when executed by a processor, implements the steps of the molecular capacity determination method as described in any one of claims 1 to 9.

13. A computer program product, characterized in that, The computer program product includes a computer program that, when executed by a processor, implements the steps of the molecular capacity determination method as described in any one of claims 1 to 9.

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