A compound database processing system

Abstract

An embodiment of the present invention relates to a compound database processing system, comprising: a first access gateway, a first queue module, a first queue management module, a first data update module, a second data update module, a third data update module, a first registered user database, a first data source authorization database, and a first compound database; the first queue module is connected to the first access gateway, the first queue management module, the first data update module, the second data update module, and the third data update module respectively; the first queue management module is connected to the first registered user database and the first data source authorization database respectively; and the first compound database is connected to the first data update module, the second data update module, and the third data update module respectively. The present invention can reduce storage resource waste, improve data storage flexibility, and enhance data retrieval performance.

Description

Technical Field

[0001] The present invention relates to the technical field of data processing, and in particular to a compound database processing system. Background Art

[0002] Many scientific and technological fields (such as semiconductors, new energy, and nanotechnology) require large-scale compound databases for scientists to improve R&D efficiency. These include compounds such as battery electrolyte solvents, solutions, and electrolytes, battery positive and negative electrode materials, and crystalline materials. These compound databases typically use individual compounds as the primary data unit and store all associated unit information. This unit information should at least include the chemical formula of the compound molecule, its SMILES sequence, and all physical and chemical properties of the compound molecule (such as melting point, boiling point, mass, atomic number, effective charge, volume, density, and oxidation-reduction energy).

[0003] At present, most of the construction methods of this type of compound database are based on relational databases (such as SQL databases, MySQL databases, etc.). However, in development practice, we found that this conventional database construction method has some problems: 1) Due to differences in compound structure and application fields, not all compounds have the same data structure, especially in terms of physical / chemical properties. If the database is to be constructed based on a relational database, all possible parameters of all compounds must be counted and a maximum range of data field sets must be constructed based on the statistical results. This will not only cause a large amount of redundant fields to be wasted and reduce the flexibility of data storage, but also reduce the data retrieval performance; 2) When comparing the similarity of such a large number of field records, a large amount of calculation will be generated. If the database is required to support similarity-based retrieval and sorting functions, it will inevitably consume a lot of computing resources to ensure retrieval efficiency. In other words, under conventional computing resource configuration, it is difficult for this compound database implemented based on a relational database to implement similarity-based retrieval and sorting functions.

[0004] In order to reduce the waste of storage resources, improve the flexibility of data storage, improve data retrieval performance, and enhance the diversity of retrieval functions, we propose a new compound database design scheme; this scheme splits the compound database into three sub-databases: compound basic information library, compound property library and compound fingerprint library, among which: 1) The compound basic information library is constructed based on a distributed non-relational database (such as MongoDB database, Redis database, SequoiaDB database, etc.), and a compound basic information record is created for each compound in the compound basic information library. The compound basic information record is only used to store the common characteristic information of the compound (such as chemical formula and SMILES sequence); because the common characteristic information is possessed by all compounds, the compound basic information library of the new scheme not only does not cause redundant field waste, but also can improve data retrieval performance when dealing with brief information retrieval; 2) The compound property library is constructed based on a distributed non-relational database, and a corresponding compound property table is created for each compound in the compound property library, and in each When a physical / chemical property of a compound is obtained, a corresponding compound property record is added to the property table; because the data record length of the non-relational database can be dynamically expanded and contracted, there is no need to pre-count all property types of all compounds, nor is there a need to forcibly configure a maximum property field set for each data record. Therefore, the compound property library of the new scheme can not only avoid the waste problem caused by redundant fields, but also improve data storage flexibility and data retrieval performance; 3) Build a compound fingerprint library based on the PostgreSQL database, and create a corresponding compound fingerprint record for each compound in the compound property library. The compound fingerprint record is used to store the molecular fingerprint information of the compound (such as the molecular fingerprint calculated based on algorithms such as torsionbv, mfp2, ffp2, etc.). These molecular fingerprint information can be directly used for similarity comparison; when retrieval and sorting based on similarity are required, using the compound fingerprint library of the new scheme as a retrieval reference can reduce the amount of calculation, reduce the computing resource occupancy rate, and improve retrieval efficiency.

[0005] To implement this new solution, the following three types of design work need to be completed: database data structure design, database creation / update mechanism design, and database retrieval mechanism design. Among them, database data structure design and creation / update mechanism design are also the technical problems that the present invention needs to solve. Summary of the Invention

[0006] The purpose of the present invention is to provide a compound database processing system in response to the defects of the prior art. The system includes: a first access gateway, a first queue module, a first queue management module, a first data update module, a second data update module, a third data update module, a first registered user database, a first data source authorization database and a first compound database. Among them, the first access gateway is used to update the first queue of the first queue module according to each service application received; the first queue management module is used to update the second, third and fourth queues of the first queue module according to the first queue of the first queue module, the first registered user database and the first data source authorization database, and regularly delete the processed messages in the first, second, third and fourth queues in batches; the first data update module is used to update the compound basic information library, compound property library and compound fingerprint library of the first compound database according to the second queue; the second data update module is used to update the compound property library according to the compound basic information library and the third queue; the third data update module is used to update the compound fingerprint library according to the compound basic information library and the fourth queue; the first registered user database Used to store multiple first registered user data records; the first data source authorization database is used to store multiple first data source authorization data records; the compound basic information library and the compound property library are each implemented based on a type of distributed non-relational database (MongoDB database, Redis database, SequoiaDB database), and the compound fingerprint library is implemented based on the PostgreSQL database; the compound basic information library is used to store multiple compound basic information records; the compound property library is used to store multiple compound property tables, each compound property table includes multiple compound property records; the compound fingerprint library is used to store multiple compound fingerprint records; each compound basic information record corresponds to a compound molecule, and the compound property table / compound fingerprint record corresponds to the compound basic information record one by one. The first compound database provided by the present invention can reduce the storage resource waste rate, improve data storage flexibility, and improve data retrieval performance; when it is necessary to perform retrieval and sorting based on similarity, if the retrieval is performed based on the first compound database provided by the present invention, it can achieve the purpose of reducing the amount of calculation, reducing the computing resource occupancy rate, improving retrieval efficiency, and enhancing the diversity of retrieval functions.

[0007] To achieve the above-mentioned object, an embodiment of the present invention provides a compound database processing system, the system comprising: a first access gateway, a first queue module, a first queue management module, a first data update module, a second data update module, a third data update module, a first registered user database, a first data source authorization database, and a first compound database;

[0008] The first queue module is connected to the first access gateway, the first queue management module, the first data update module, the second data update module and the third data update module respectively; the first queue management module is connected to the first registered user database and the first data source authorization database respectively; the first compound database is connected to the first data update module, the second data update module and the third data update module respectively;

[0009] The first access gateway is configured to, upon receiving a service application, use the service application received at that time as the corresponding first service application; and perform message publishing processing on the first queue of the first queue module according to the current first service application;

[0010] The first queue module is used to store four message queues, namely the first queue, the second queue, the third queue and the fourth queue; the message publisher of the first queue is the first access gateway, and the message subscriber is the first queue management module; the message publishers of the second, third and fourth queues are all the first queue management module; the message subscribers of the second, third and fourth queues are the corresponding first, second and third data update modules;

[0011] The first queue management module is used to perform message publishing processing on the second, third and fourth queues according to the first queue, the first registered user database and the first data source authorization database; the first queue management module is also used to periodically delete processed messages from the first, second, third and fourth queues;

[0012] The first data updating module is used to perform data updating processing on the compound basic information library, compound property library and compound fingerprint library of the first compound database according to the second queue;

[0013] The second data updating module is used to perform data updating processing on the compound property library according to the compound basic information library and the third queue;

[0014] The third data updating module is used to perform data updating processing on the compound fingerprint library according to the compound basic information library and the fourth queue;

[0015] The first registered user database is used to store a plurality of first registered user data records;

[0016] The first data source authorization database is used to store a plurality of first data source authorization data records;

[0017] The first compound database includes the compound basic information library, the compound property library and the compound fingerprint library; the compound basic information library and the compound property library are each implemented based on a type of distributed non-relational database; the distributed non-relational database includes at least a MongoDB database, a Redis database, and a SequoiaDB database; the compound fingerprint library is implemented based on a PostgreSQL database;

[0018] The compound basic information database is used to store multiple compound basic information records; the compound basic information record includes a first compound identification field, a first property table identification field, a first chemical formula field, a first SMILES sequence field, a first creator / updater field, a first creation time field, a first update time field and a first data source field; each of the compound basic information records corresponds to a compound molecule;

[0019] The compound property library is used to store multiple compound property tables; the compound property tables include multiple compound property records; the compound property records include a second compound identification field, a second chemical formula field, a second SMILES sequence field, a first property name field, a first property attribute sequence field, a first property version field, a first creator field, a second creation time field, and a second data source field; the compound property tables correspond one-to-one to the compound basic information records;

[0020] The compound fingerprint library is used to store multiple compound fingerprint records; the compound fingerprint record includes a third compound identification field, a second property table identification field, a third chemical formula field, a third SMILES sequence field, a first chemical element sequence field, a first molecular fingerprint field, a second molecular fingerprint field, a third molecular fingerprint field, a second creator / updater field, a third creation time field, a second update time field and a third data source field; the compound fingerprint record corresponds one-to-one to the compound basic information record.

[0021] Preferably, the first service application includes a first user identifier, a first user token and a first database instruction;

[0022] The first database instruction includes a first instruction type and a first instruction parameter;

[0023] The first instruction type includes a basic information update instruction, a property update instruction, and a fingerprint update instruction;

[0024] When the first instruction type is a basic information update instruction, the corresponding first instruction parameters include a first chemical formula, a first SMILES sequence, and a first data source;

[0025] When the first instruction type is a property update instruction, the corresponding first instruction parameters include a second chemical formula, a first property name, a first property attribute sequence, a first property version, and a second data source; the first property attribute sequence consists of one or more first attributes; and the first attribute includes an attribute name and an attribute value.

[0026] When the first instruction type is a fingerprint update instruction, the corresponding first instruction parameters include a third chemical formula, a first chemical element sequence, a first molecular fingerprint, a second molecular fingerprint, a third molecular fingerprint, and a third data source; the first chemical element sequence is a chemical element sequence corresponding to the third chemical formula, and is composed of multiple first chemical elements; the first molecular fingerprint is a molecular fingerprint calculated based on the TorsionBV algorithm, the second molecular fingerprint is a molecular fingerprint calculated based on the MFP2 algorithm, and the third molecular fingerprint is a molecular fingerprint calculated based on the FFP2 algorithm;

[0027] The first queue includes a plurality of first queue messages; the first queue message includes the first user identifier, the first user token, the first database instruction, the first publishing time and the first processing status; the first processing status includes unprocessed and processed;

[0028] The second queue includes a plurality of second queue messages; the second queue messages include the first chemical formula, the first SMILES sequence, the first data source, the first creator information, the second publishing time, and the second processing status; the second processing status includes unprocessed and processed;

[0029] The third queue includes a plurality of third queue messages; the third queue messages include the second chemical formula, the first property name, the first property attribute sequence, the first property version, the second data source, the second creator information, the third publishing time, and the third processing status; the third processing status includes unprocessed and processed;

[0030] The fourth queue includes a plurality of fourth queue messages; the fourth queue messages include the third chemical formula, the first chemical element sequence, the first molecular fingerprint, the second molecular fingerprint, the third molecular fingerprint, the third data source, third creator information, a fourth publishing time and a fourth processing status; the fourth processing status includes unprocessed and processed;

[0031] The first registered user database is implemented based on a relational database; the relational database includes at least an SQL database and a MySQL database; the first registered user data record includes at least a first user identification field, a first user token field, a first token validity period field, and a first user information field;

[0032] The first data source authorization database is implemented based on a type of relational database; the first data source authorization data record includes at least a first data source field and a first authorization validity period field.

[0033] Preferably, the first access gateway is specifically used to extract the corresponding first user identifier, the first user token and the first database instruction from the current first business application when performing message publishing processing on the first queue of the first queue module according to the current first business application; and use the current time as the corresponding first publishing time; and set a corresponding first processing status to unprocessed; and form a corresponding first queue message composed of the obtained first user identifier, the first user token, the first database instruction, the first publishing time and the first processing status to be published to the first queue.

[0034] Preferably, the first queue management module is specifically configured to, when performing message publishing processing on the second, third and fourth queues according to the first queue, the first registered user database and the first data source authorization database,

[0035] performing real-time statistics on the total number of first-queue messages in the first queue whose first processing status is unprocessed and refreshing the corresponding current total number of unprocessed messages based on the statistical result; and when the current total number of unprocessed messages is greater than zero, taking the first-queue message in the first queue with the earliest time and the first processing status being unprocessed as the corresponding current queue message;

[0036] and extracting the corresponding first user identifier, the first user token and the first database instruction from the current queue message as the corresponding current user identifier, the current user token and the current database instruction; and taking the first instruction type of the current database instruction as the corresponding current instruction type, and taking the first, second or third data source corresponding to the current instruction type in the current database instruction as the corresponding current data source; and taking the current time as the corresponding current user time; and taking the first registered user data record in the first registered user database whose first user identifier field matches the current user identifier, whose first user token field matches the current user token, and whose first token validity period field meets the current user time as the corresponding current registered user data record; and taking the first data source authorization data record in the first data source authorization database whose first data source field matches the current data source and whose first authorization validity period field meets the current user time as the corresponding current data source authorization data record; and identifying whether both the current registered user data record and the current data source authorization data record are not empty, and if so, setting the corresponding current verification result as verification passed, and otherwise setting the corresponding current verification result as verification failed;

[0037] and identifying the current instruction type when the current verification result is verification passed;

[0038] If the current instruction type is a basic information update instruction, the corresponding first chemical formula, the first SMILES sequence and the first data source are extracted from the current database instruction; the first user information field of the current registered user data record is extracted as the corresponding first creator information; the current time is used as the corresponding second publishing time; and a corresponding second processing status is set to unprocessed; and a corresponding second queue message is composed of the first chemical formula, the first SMILES sequence, the first data source, the first creator information, the second publishing time and the second processing status obtained this time, and is published to the second queue; and the first processing status of the current queue message is set to processed;

[0039] If the current instruction type is a property update instruction, the corresponding second chemical formula, the first property name, the first property attribute sequence, the first property version and the second data source are extracted from the current database instruction; the first user information field of the current registered user data record is extracted as the corresponding second creator information; the current time is used as the corresponding third publishing time; and a corresponding third processing status is set to unprocessed; and the second chemical formula, the first property name, the first property attribute sequence, the first property version, the second data source, the second creator information, the third publishing time and the third processing status obtained this time are combined to form a corresponding third queue message and published to the third queue; and the first processing status of the current queue message is set to processed;

[0040] If the current instruction type is a fingerprint update instruction, the corresponding third chemical formula, the first chemical element sequence, the first molecular fingerprint, the second molecular fingerprint, the third molecular fingerprint and the third data source are extracted from the current database instruction; and the first user information field of the current registered user data record is extracted as the corresponding third creator information; and the current time is used as the corresponding fourth release time; and a corresponding fourth processing status is set to unprocessed; and the third chemical formula, the first chemical element sequence, the first molecular fingerprint, the second molecular fingerprint, the third molecular fingerprint, the third data source, the third creator information, the fourth release time and the fourth processing status obtained this time form a corresponding fourth queue message and publish it to the fourth queue; and the first processing status of the current queue message is set to processed.

[0041] Preferably, the first queue management module is specifically used to regularly delete the first, second, third and fourth queue messages whose corresponding first, second, third and fourth processing status are processed in the first, second, third and fourth queues according to a preset first time frequency when the processed messages in the first, second, third and fourth queues are regularly deleted.

[0042] Preferably, the first data updating module is specifically used for performing data updating processing on the compound basic information library, compound property library and compound fingerprint library of the first compound database according to the second queue,

[0043] Perform real-time statistics on the total number of second queue messages in the second queue whose second processing status is unprocessed, and refresh the corresponding total number of current unprocessed messages based on the statistical results; and when the total number of current unprocessed messages is greater than zero, use the second queue message in the second queue with the earliest time and the second processing status as the corresponding current queue message; and use the first chemical formula, the first SMILES sequence, the first data source, and the first creator information of the current queue message as the corresponding current chemical formula, current SMILES sequence, current data source, and current creator; and use the compound basic information record in the compound basic information library whose first chemical formula field matches the current chemical formula as the corresponding current basic information record;

[0044] and identifying whether the current basic information record is empty;

[0045] If the current basic information record is empty, a new compound basic information record with all fields being empty is added to the compound basic information library as the corresponding current newly added basic information record; and a unique identifier is assigned to the current newly added basic information record as the corresponding current compound identifier; and an empty compound property table is added to the compound property library as the corresponding current newly added property table, and a unique identifier is assigned to the current newly added property table as the corresponding current property table identifier; and a new compound fingerprint record with all fields being empty is added to the compound fingerprint library as the corresponding current newly added fingerprint record; and the current time is used as the corresponding current creation time; and the first compound identification field, the first property table identification field, the first chemical formula field, and the first SMILES sequence of the currently newly added basic information record are added. field, the first creator / updater field, the first creation time field and the first data source field are set to the corresponding current compound identifier, the current property table identifier, the current chemical formula, the current SMILES sequence, the current creator, the current creation time and the current data source; and the third compound identifier field, the second property table identifier field, the third chemical formula field, the third SMILES sequence field, the second creator / updater field, the third creation time field and the third data source field of the current newly added fingerprint record are set to the corresponding current compound identifier, the current property table identifier, the current chemical formula, the current SMILES sequence, the current creator, the current creation time and the current data source; and the second processing status of the current queue message is set to processed;

[0046] If the current basic information record is not empty, the current time is used as the corresponding current update time; and the first SMILES sequence field, the first creator / updater field, the first update time field and the first data source field of the current basic information record are reset to the corresponding current SMILES sequence, the current creator, the current update time and the current data source; and the second processing status of the current queue message is set to processed.

[0047] Preferably, the second data updating module is specifically used for, when performing data updating processing on the compound property library according to the compound basic information library and the third queue,

[0048] Perform real-time statistics on the total number of third queue messages in the third queue whose third processing status is unprocessed, and refresh the corresponding total number of current unprocessed messages based on the statistical results; and when the total number of current unprocessed messages is greater than zero, use the third queue message in the third queue with the earliest time and the third processing status as the corresponding current queue message; and use the second chemical formula, the first property name, the first property attribute sequence, the first property version, the second data source, and the second creator information of the current queue message as the corresponding current chemical formula, current property name, current property attribute sequence, current property version, current data source, and current creator;

[0049] and taking the compound basic information record whose first chemical formula field in the compound basic information database matches the current chemical formula as the corresponding current basic information record; and taking the first compound identification field, the first property table identification field, and the first SMILES sequence field of the current basic information record as the corresponding current compound identification, current property table identification, and current SMILES sequence;

[0050] and taking the compound property table corresponding to the current property table identifier in the compound property library as the corresponding current property table; and when the current property table is not empty, adding a compound property record in which all fields are empty fields in the current property table as the corresponding current newly added property record; and taking the current time as the corresponding current creation time; and setting the second compound identification field, the second chemical formula field, the second SMILES sequence field, the first property name field, the first property attribute sequence field, the first property version field, the first creator field, the second creation time field and the second data source field of the currently newly added property record as the corresponding current compound identification, the current chemical formula, the current SMILES sequence, the current property name, the current property attribute sequence, the current property version, the current creator, the current creation time and the current data source;

[0051] And the third processing status of the current queue message is set to processed.

[0052] Preferably, the third data updating module is specifically used for, when performing data updating processing on the compound fingerprint library according to the compound basic information library and the fourth queue,

[0053] Performing real-time statistics on the total number of fourth-queue messages in the fourth queue whose fourth processing status is unprocessed, and refreshing the corresponding current total number of unprocessed messages based on the statistical results; and when the current total number of unprocessed messages is greater than zero, taking the fourth-queue message in the fourth queue with the earliest time and the fourth processing status being unprocessed as the corresponding current queue message; and taking the third chemical formula, the first chemical element sequence, the first molecular fingerprint, the second molecular fingerprint, the third molecular fingerprint, the third data source, and the third creator information of the current queue message as the corresponding current chemical formula, current chemical element sequence, current molecular fingerprint A, current molecular fingerprint B, current molecular fingerprint C, current data source, and current updater;

[0054] and taking the compound basic information record whose first chemical formula field in the compound basic information database matches the current chemical formula as the corresponding current basic information record; and taking the first compound identification field, the first property table identification field, and the first SMILES sequence field of the current basic information record as the corresponding current compound identification, current property table identification, and current SMILES sequence;

[0055] and taking the compound fingerprint record whose third compound identification field in the compound fingerprint library matches the current compound identification as the corresponding current fingerprint record; and when the current fingerprint record is not empty, taking the current time as the corresponding current update time; and resetting the second property table identification field, the third chemical formula field, the third SMILES sequence field, the first chemical element sequence field, the first molecular fingerprint field, the second molecular fingerprint field, the third molecular fingerprint field, the second creator / updater field, the second update time field, and the third data source field of the current fingerprint record to the corresponding current property table identification, the current chemical formula, the current SMILES sequence, the current chemical element sequence, the current molecular fingerprint A, the current molecular fingerprint B, the current molecular fingerprint C, the current updater, the current update time, and the current data source;

[0056] And the fourth processing status of the current queue message is set to processed.

[0057] An embodiment of the present invention provides a compound database processing system, which includes: a first access gateway, a first queue module, a first queue management module, a first data update module, a second data update module, a third data update module, a first registered user database, a first data source authorization database, and a first compound database. The first access gateway is used to update the first queue of the first queue module according to each service application received; the first queue management module is used to update the second, third, and fourth queues of the first queue module according to the first queue of the first queue module, the first registered user database, and the first data source authorization database, and regularly delete the processed messages in the first, second, third, and fourth queues in batches; the first data update module is used to update the compound basic information library, compound property library, and compound fingerprint library of the first compound database according to the second queue; the second data update module is used to update the compound property library according to the compound basic information library and the third queue; the third data update module is used to update the compound fingerprint library according to the compound basic information library and the fourth queue; the first registered user database Used to store multiple first registered user data records; the first data source authorization database is used to store multiple first data source authorization data records; the compound basic information library and the compound property library are each implemented based on a type of distributed non-relational database (MongoDB database, Redis database, SequoiaDB database), and the compound fingerprint library is implemented based on the PostgreSQL database; the compound basic information library is used to store multiple compound basic information records; the compound property library is used to store multiple compound property tables, each compound property table includes multiple compound property records; the compound fingerprint library is used to store multiple compound fingerprint records; each compound basic information record corresponds to a compound molecule, and the compound property table / compound fingerprint record corresponds to the compound basic information record one by one. The first compound database provided by the embodiment of the present invention reduces the waste rate of storage resources, improves data storage flexibility and data retrieval performance; when it is necessary to search and sort based on similarity, if the search is performed based on the first compound database provided by the embodiment of the present invention, it not only reduces the amount of calculation, reduces the computing resource occupancy rate, improves the retrieval efficiency, but also enhances the diversity of the retrieval function. BRIEF DESCRIPTION OF THE DRAWINGS

[0058] Figure 1 A module structure diagram of a compound database processing system provided by an embodiment of the present invention;

[0059] Figure 2 A data structure diagram of a first registered user database provided by an embodiment of the present invention;

[0060] Figure 3 A data structure diagram of the first data source authorization database provided by an embodiment of the present invention;

[0061] Figure 4 This is a data structure diagram of the first compound database provided by an embodiment of the present invention. DETAILED DESCRIPTION

[0062] To make the objectives, technical solutions, and advantages of the present invention more apparent, the present invention will be further described in detail below with reference to the accompanying drawings. It should be understood that the embodiments described herein are merely some, rather than all, of the present invention. All other embodiments derived by persons of ordinary skill in the art based on the embodiments of the present invention without inventive effort are intended to fall within the scope of protection of the present invention.

[0063] The embodiment of the present invention provides a compound database processing system, such as Figure 1 As shown in the module structure diagram of a compound database processing system provided in an embodiment of the present invention, the system mainly includes: a first access gateway 1, a first queue module 2, a first queue management module 3, a first data update module 4, a second data update module 5, a third data update module 6, a first registered user database 7, a first data source authorization database 8 and a first compound database 9.

[0064] The connection relationship between the various components of the embodiment of the present invention is: the first queue module 2 is connected to the first access gateway 1, the first queue management module 3, the first data update module 4, the second data update module 5 and the third data update module 6 respectively; the first queue management module 3 is connected to the first registered user database 7 and the first data source authorization database 8 respectively; the first compound database 9 is connected to the first data update module 4, the second data update module 5 and the third data update module 6 respectively.

[0065] (1) First access gateway 1:

[0066] The first access gateway 1 in the embodiment of the present invention is any port / interface, service / microservice, device, equipment, or server capable of implementing a gateway forwarding function. The first access gateway 1 is configured to, upon receiving each service application, treat the received service application as the corresponding first service application and perform message publishing processing on the first queue of the first queue module 2 based on the current first service application.

[0067] Here, the first service application of the embodiment of the present invention includes a first user identifier, a first user token and a first database instruction; the first database instruction includes a first instruction type and a first instruction parameter; the first instruction type includes a basic information update instruction, a property update instruction and a fingerprint update instruction; 1) when the first instruction type is a basic information update instruction, the corresponding first instruction parameter includes a first chemical formula, a first SMILES sequence and a first data source; 2) when the first instruction type is a property update instruction, the corresponding first instruction parameter includes a second chemical formula, a first property name, a first property attribute sequence, a first property version and a second data source; the first property attribute sequence consists of one or more first attributes; the first attribute includes an attribute name and an attribute value; 3) when the first instruction type is a fingerprint update instruction, the corresponding first instruction parameter includes a third chemical formula, a first chemical element sequence, a first molecular fingerprint, a second molecular fingerprint, a third molecular fingerprint and a third data source; the first chemical element sequence is a chemical element sequence corresponding to the third chemical formula, consisting of multiple first chemical elements; the first molecular fingerprint is a molecular fingerprint calculated based on the torsionbv (Topological-Torsion Bit Fingerprint) algorithm, and the second molecular fingerprint is a molecular fingerprint calculated based on the mfp2 (Morgan Bit Fingerprint with Default Radius 2) The molecular fingerprint calculated by the algorithm, the third molecular fingerprint is the molecular fingerprint calculated based on the ffp2 (Morgan FCFP Bit Fingerprint with Default Radius 2) algorithm.

[0068] In a specific implementation method of an embodiment of the present invention, the first access gateway 1 is specifically used to, when performing message publishing processing on the first queue of the first queue module 2 according to the current first business application: extract the corresponding first user identifier, first user token and first database instruction from the current first business application; and use the current time as the corresponding first publishing time; and set a corresponding first processing status to unprocessed; and a corresponding first queue message composed of the obtained first user identifier, first user token, first database instruction, first publishing time and first processing status is published to the first queue.

[0069] (2) First queue module 2:

[0070] The first queue module 2 of the embodiment of the present invention is any type of service / microservice, device, equipment, server, system, or platform that provides message queue storage / management. The first queue module 2 is used to store four message queues: a first queue, a second queue, a third queue, and a fourth queue. The message publisher of the first queue is the first access gateway 1, and the message subscriber is the first queue management module 3. The message publishers of the second, third, and fourth queues are all the first queue management module 3. The message subscribers of the second, third, and fourth queues are the corresponding first data update module 4, second data update module 5, and third data update module 6.

[0071] The first queue of the embodiment of the present invention includes multiple first queue messages; wherein the first queue message includes a first user identifier, a first user token, a first database instruction, a first publishing time and a first processing status; the first processing status includes unprocessed and processed.

[0072] The second queue of an embodiment of the present invention includes multiple second queue messages; wherein, the second queue message includes a first chemical formula, a first SMILES sequence, a first data source, first creator information, a second publishing time and a second processing status; the second processing status includes unprocessed and processed.

[0073] The third queue of an embodiment of the present invention includes multiple third queue messages; wherein, the third queue message includes a second chemical formula, a first property name, a first property attribute sequence, a first property version, a second data source, second creator information, a third release time and a third processing status; the third processing status includes unprocessed and processed.

[0074] The fourth queue of an embodiment of the present invention includes multiple fourth queue messages; wherein, the fourth queue messages include a third chemical formula, a first chemical element sequence, a first molecular fingerprint, a second molecular fingerprint, a third molecular fingerprint, a third data source, third creator information, a fourth release time and a fourth processing status; the fourth processing status includes unprocessed and processed.

[0075] (3) First queue management module 3:

[0076] The first queue management module 3 in this embodiment of the present invention is any service / microservice, device, appliance, server, system, or platform capable of implementing the following queue management module functions. The first queue management module 3 is configured to publish messages to the second, third, and fourth queues based on the first queue, the first registered user database 7, and the first data source authorization database 8. The first queue management module 3 is also configured to periodically delete processed messages from the first, second, third, and fourth queues.

[0077] In another specific implementation of the embodiment of the present invention, the first queue management module 3 is specifically configured to, when performing message publishing processing on the second, third, and fourth queues according to the first queue, the first registered user database 7, and the first data source authorization database 8:

[0078] Step A1: Count the total number of first-queue messages in the first queue whose first processing status is unprocessed in real time and update the corresponding current total number of unprocessed messages based on the statistical result; and when the current total number of unprocessed messages is greater than zero, set the first-queue message in the first queue with the earliest time and the first processing status as unprocessed as the corresponding current queue message;

[0079] Step A2, and extract the corresponding first user identifier, first user token and first database instruction from the current queue message as the corresponding current user identifier, current user token and current database instruction; and use the first instruction type of the current database instruction as the corresponding current instruction type, and use the first, second or third data source corresponding to the current instruction type in the current database instruction as the corresponding current data source; and use the current time as the corresponding current user time; and use the first registered user data record in the first registered user database 7 where the first user identifier field matches the current user identifier, the first user token field matches the current user token, and the first token validity period field meets the current user time as the corresponding current registered user data record; and use the first data source authorization data record in the first data source authorization database 8 where the first data source field matches the current data source and the first authorization validity period field meets the current user time as the corresponding current data source authorization data record; and identify whether both the current registered user data record and the current data source authorization data record are both not empty, and if so, set the corresponding current verification result as verification passed, otherwise set the corresponding current verification result as verification failed;

[0080] Step A3: When the current verification result is verification passed, identify the current instruction type;

[0081] Step A4: If the current instruction type is a basic information update instruction, the corresponding first chemical formula, first SMILES sequence, and first data source are extracted from the current database instruction; the first user information field of the current registered user data record is extracted as the corresponding first creator information; the current time is used as the corresponding second publishing time; and a corresponding second processing status is set to unprocessed. A corresponding second queue message is formed by the first chemical formula, first SMILES sequence, first data source, first creator information, second publishing time, and second processing status obtained this time, and is published to the second queue; and the first processing status of the current queue message is set to processed.

[0082] Step A5: If the current instruction type is a property update instruction, the corresponding second chemical formula, first property name, first property attribute sequence, first property version, and second data source are extracted from the current database instruction; the first user information field of the current registered user data record is extracted as the corresponding second creator information; the current time is used as the corresponding third publishing time; and a corresponding third processing status is set to unprocessed; a corresponding third queue message is composed of the second chemical formula, first property name, first property attribute sequence, first property version, second data source, second creator information, third publishing time, and third processing status obtained this time, and is published to the third queue; and the first processing status of the current queue message is set to processed;

[0083] Step A6, if the current instruction type is a fingerprint update instruction, extract the corresponding third chemical formula, first chemical element sequence, first molecular fingerprint, second molecular fingerprint, third molecular fingerprint and third data source from the current database instruction; extract the first user information field of the current registered user data record as the corresponding third creator information; and use the current time as the corresponding fourth release time; set a corresponding fourth processing status to unprocessed; and form a corresponding fourth queue message composed of the third chemical formula, first chemical element sequence, first molecular fingerprint, second molecular fingerprint, third molecular fingerprint, third data source, third creator information, fourth release time and fourth processing status obtained this time and publish it to the fourth queue; and set the first processing status of the current queue message to processed.

[0084] In another specific implementation of the embodiment of the present invention, the first queue management module 3 is specifically configured to, when periodically deleting processed messages in the first, second, third, and fourth queues, periodically delete the first, second, third, and fourth queue messages corresponding to the first, second, third, and fourth queues, whose first, second, third, and fourth processing states are "processed," at a preset first time frequency. Here, the first time frequency is a preset time frequency parameter.

[0085] (4) First data updating module 4:

[0086] The first data update module 4 in the embodiment of the present invention is any service / microservice, device, equipment, server, system, or platform capable of implementing the following update functionality. The first data update module 4 is configured to update the basic compound information library 91, compound property library 92, and compound fingerprint library 93 of the first compound database 9 according to the second queue.

[0087] In another specific implementation of the embodiment of the present invention, the first data updating module 4 is specifically configured to, when performing data updating processing on the compound basic information library 91, the compound property library 92, and the compound fingerprint library 93 of the first compound database 9 according to the second queue:

[0088] Step B1: Perform real-time statistics on the total number of second queue messages in the second queue whose second processing status is unprocessed, and refresh the corresponding current total number of unprocessed messages based on the statistical results; and when the current total number of unprocessed messages is greater than zero, use the second queue message in the second queue with the earliest time and the second processing status as the corresponding current queue message; and use the first chemical formula, the first SMILES sequence, the first data source, and the first creator information of the current queue message as the corresponding current chemical formula, the current SMILES sequence, the current data source, and the current creator; and use the compound basic information record in the compound basic information library 91 whose first chemical formula field matches the current chemical formula as the corresponding current basic information record;

[0089] Step B2: Identify whether the current basic information record is empty;

[0090] Step B3, if the current basic information record is empty, then add a new compound basic information record with all fields being empty in the compound basic information library 91 as the corresponding current newly added basic information record; and assign a unique identifier to the current newly added basic information record as the corresponding current compound identifier; and add an empty compound property table in the compound property library 92 as the corresponding current newly added property table, and assign a unique identifier to the current newly added property table as the corresponding current property table identifier; and add a new compound fingerprint record with all fields being empty in the compound fingerprint library 93 as the corresponding current newly added fingerprint record; and use the current time as the corresponding current creation time; and assign the first compound identifier field and the first property table identifier field of the current newly added basic information record as the corresponding current property table identifier. , the first chemical formula field, the first SMILES sequence field, the first creator / updater field, the first creation time field and the first data source field are set to the corresponding current compound identifier, current property table identifier, current chemical formula, current SMILES sequence, current creator, current creation time and current data source; and the third compound identifier field, the second property table identifier field, the third chemical formula field, the third SMILES sequence field, the second creator / updater field, the third creation time field and the third data source field of the current newly added fingerprint record are set to the corresponding current compound identifier, current property table identifier, current chemical formula, current SMILES sequence, current creator, current creation time and current data source; and the second processing status of the current queue message is set to processed;

[0091] Step B4: If the current basic information record is not empty, the current time is used as the corresponding current update time; and the first SMILES sequence field, the first creator / updater field, the first update time field and the first data source field of the current basic information record are reset to the corresponding current SMILES sequence, current creator, current update time and current data source; and the second processing status of the current queue message is set to processed.

[0092] (V) Second data updating module 5:

[0093] The second data update module 5 of the embodiment of the present invention is any type of service / microservice, device, equipment, server, system or platform that can implement the following update function. The second data update module 5 is used to update the compound property library 92 according to the basic compound information library 91 and the third queue.

[0094] In another specific implementation of the embodiment of the present invention, the second data updating module 5 is specifically configured to: when performing data updating processing on the compound property library 92 according to the compound basic information library 91 and the third queue:

[0095] Step C1, performing real-time statistics on the total number of third queue messages in the third queue whose third processing status is unprocessed and refreshing the corresponding current total number of unprocessed messages based on the statistical results; and when the current total number of unprocessed messages is greater than zero, taking the third queue message in the third queue with the earliest time and the third processing status as the corresponding current queue message; and taking the second chemical formula, first property name, first property attribute sequence, first property version, second data source and second creator information of the current queue message as the corresponding current chemical formula, current property name, current property attribute sequence, current property version, current data source and current creator;

[0096] Step C2: The compound basic information record whose first chemical formula field matches the current chemical formula in the compound basic information library 91 is used as the corresponding current basic information record; and the first compound identification field, the first property table identification field, and the first SMILES sequence field of the current basic information record are used as the corresponding current compound identification, current property table identification, and current SMILES sequence;

[0097] Step C3, and use the compound property table corresponding to the current property table identifier in the compound property library 92 as the corresponding current property table; and when the current property table is not empty, add a compound property record in which all fields are empty fields in the current property table as the corresponding current newly added property record; and use the current time as the corresponding current creation time; and set the second compound identification field, the second chemical formula field, the second SMILES sequence field, the first property name field, the first property attribute sequence field, the first property version field, the first creator field, the second creation time field, and the second data source field of the current newly added property record to the corresponding current compound identification, current chemical formula, current SMILES sequence, current property name, current property attribute sequence, current property version, current creator, current creation time current data source;

[0098] Step C4, and set the third processing status of the current queue message to processed.

[0099] (6) Third data updating module 6:

[0100] The third data update module 6 of the embodiment of the present invention is any type of service / microservice, device, equipment, server, system or platform that can implement the following update function. The third data update module 6 is used to update the compound fingerprint library 93 based on the basic compound information library 91 and the fourth queue.

[0101] In another specific implementation of the embodiment of the present invention, the third data updating module 6 is specifically configured to: when performing data updating processing on the compound fingerprint library 93 according to the compound basic information library 91 and the fourth queue:

[0102] Step D1: Perform real-time statistics on the total number of fourth queue messages in the fourth queue with a fourth processing status of unprocessed, and refresh the corresponding current total number of unprocessed messages based on the statistical results; and when the current total number of unprocessed messages is greater than zero, use the fourth queue message in the fourth queue with the earliest time and the fourth processing status of unprocessed as the corresponding current queue message; and use the third chemical formula, first chemical element sequence, first molecular fingerprint, second molecular fingerprint, third molecular fingerprint, third data source, and third creator information of the current queue message as the corresponding current chemical formula, current chemical element sequence, current molecular fingerprint A, current molecular fingerprint B, current molecular fingerprint C, current data source, and current updater;

[0103] Step D2: The compound basic information record whose first chemical formula field matches the current chemical formula in the compound basic information library 91 is used as the corresponding current basic information record; and the first compound identification field, the first property table identification field, and the first SMILES sequence field of the current basic information record are used as the corresponding current compound identification, current property table identification, and current SMILES sequence;

[0104] Step D3, and use the compound fingerprint record whose third compound identification field in the compound fingerprint library 93 matches the current compound identification as the corresponding current fingerprint record; and when the current fingerprint record is not empty, use the current time as the corresponding current update time; and reset the second property table identification field, the third chemical formula field, the third SMILES sequence field, the first chemical element sequence field, the first molecular fingerprint field, the second molecular fingerprint field, the third molecular fingerprint field, the second creator / updater field, the second update time field, and the third data source field of the current fingerprint record to the corresponding current property table identification, current chemical formula, current SMILES sequence, current chemical element sequence, current molecular fingerprint A, current molecular fingerprint B, current molecular fingerprint C, current updater, current update time, and current data source;

[0105] Step D4, and set the fourth processing status of the current queue message to processed.

[0106] (VII) First registered user database 7:

[0107] The first registered user database 7 of the embodiment of the present invention is implemented based on a relational database, which includes at least an SQL database and a MySQL database. The first registered user database 7 is used to store multiple first registered user data records; wherein the first registered user data record includes at least a first user identification field, a first user token field, a first token validity period field, and a first user information field, such as Figure 2 The data structure diagram of the first registered user database provided by the embodiment of the present invention is shown.

[0108] (8) First Data Source Authorization Database 8:

[0109] The first data source authorization database 8 of the embodiment of the present invention is implemented based on a type of relational database. The first data source authorization database 8 is used to store multiple first data source authorization data records; wherein the first data source authorization data record includes at least a first data source field and a first authorization validity period field, such as Figure 3 This is shown as a data structure diagram of the first data source authorization database provided by an embodiment of the present invention.

[0110] (IX) First Compound Database 9:

[0111] The first compound database 9 of the embodiment of the present invention includes a basic compound information library 91, a compound property library 92, and a compound fingerprint library 93. The basic compound information library 91 and the compound property library 92 are each implemented based on a type of distributed non-relational database, which includes at least MongoDB, Redis, and SequoiaDB. The compound fingerprint library 93 is implemented based on a PostgreSQL database.

[0112] like Figure 4 As shown in the data structure diagram of the first compound database provided in an embodiment of the present invention, the compound basic information library 91 of the embodiment of the present invention is used to store multiple compound basic information records; wherein, the compound basic information record includes a first compound identification field, a first property table identification field, a first chemical formula field, a first SMILES sequence field, a first creator / updater field, a first creation time field, a first update time field and a first data source field; each compound basic information record corresponds to a compound molecule.

[0113] like Figure 4 As shown, the compound property library 92 of an embodiment of the present invention is used to store multiple compound property tables; wherein the compound property table includes multiple compound property records; each compound property record includes a second compound identification field, a second chemical formula field, a second SMILES sequence field, a first property name field, a first property attribute sequence field, a first property version field, a first creator field, a second creation time field and a second data source field; the compound property table corresponds one-to-one to the compound basic information record.

[0114] like Figure 4 As shown, the compound fingerprint library 93 of the embodiment of the present invention is used to store multiple compound fingerprint records; wherein the compound fingerprint record includes a third compound identification field, a second property table identification field, a third chemical formula field, a third SMILES sequence field, a first chemical element sequence field, a first molecular fingerprint field, a second molecular fingerprint field, a third molecular fingerprint field, a second creator / updater field, a third creation time field, a second update time field and a third data source field; the compound fingerprint record corresponds one-to-one to the compound basic information record.

[0115] It should be noted that it should be understood that the division of the various modules of the above system is merely a division of logical functions. In actual implementation, they can be fully or partially integrated into a physical entity, or they can be physically separated. Moreover, these modules can all be implemented in the form of software called by a processing element; or they can all be implemented in the form of hardware; or some modules can be implemented in the form of software called by a processing element, and some modules can be implemented in the form of hardware. For example, the first data update module can be a separately established processing element, or it can be integrated into a chip of the above-mentioned device. In addition, it can also be stored in the memory of the above-mentioned device in the form of program code, and called by a processing element of the above-mentioned system to perform the functions of the above-mentioned module. The implementation of other modules is similar. In addition, these modules can all or partly be integrated together, or they can be implemented independently. The processing element described here can be an integrated circuit with signal processing capabilities. During implementation, the various method steps of the aforementioned method or the various module processing steps of the aforementioned system can be completed by hardware integrated logic circuits in the processor element or software instructions.

[0116] For example, these modules of the above system can be one or more integrated circuits configured to implement the aforementioned method, such as one or more application-specific integrated circuits (ASICs), one or more digital signal processors (DSPs), or one or more field programmable gate arrays (FPGAs). For another example, when a module of the above system is implemented by scheduling program code through a processing element, the processing element can be a general-purpose processor, such as a central processing unit (CPU) or other processor that can call program code. For another example, these modules can be integrated together and implemented in the form of a system-on-a-chip (SOC).

[0117] In the above embodiments, all or part of the embodiments may be implemented using software, hardware, firmware, or any combination thereof. When implemented using software, all or part of the embodiments may be implemented in the form of a computer program product. The computer program product includes one or more computer instructions. When the computer program instructions are loaded and executed on a computer, the processes or functions described in the above method embodiments are generated in whole or in part. The computer may be a general-purpose computer, a special-purpose computer, a computer network, or other programmable device. The above-mentioned computer instructions can be stored in a computer-readable storage medium, or transmitted from one computer-readable storage medium to another computer-readable storage medium. For example, the above-mentioned computer instructions can be transmitted from one website, computer, server or data center to another website, computer, server or data center via wired (such as coaxial cable, optical fiber, digital subscriber line (DSL)) or wireless (such as infrared, wireless, Bluetooth, microwave, etc.) means. The above-mentioned computer-readable storage medium can be any available medium that can be accessed by a computer or a data storage device such as a server or data center that includes one or more available media. The above-mentioned available medium can be a magnetic medium (such as a floppy disk, hard disk, tape), an optical medium (such as a DVD), or a semiconductor medium (such as a solid state disk (SSD)), etc.

[0118] An embodiment of the present invention provides a compound database processing system, which includes: a first access gateway, a first queue module, a first queue management module, a first data update module, a second data update module, a third data update module, a first registered user database, a first data source authorization database, and a first compound database. The first access gateway is used to update the first queue of the first queue module according to each service application received; the first queue management module is used to update the second, third, and fourth queues of the first queue module according to the first queue of the first queue module, the first registered user database, and the first data source authorization database, and regularly delete the processed messages in the first, second, third, and fourth queues in batches; the first data update module is used to update the compound basic information library, compound property library, and compound fingerprint library of the first compound database according to the second queue; the second data update module is used to update the compound property library according to the compound basic information library and the third queue; the third data update module is used to update the compound fingerprint library according to the compound basic information library and the fourth queue; the first registered user database Used to store multiple first registered user data records; the first data source authorization database is used to store multiple first data source authorization data records; the compound basic information library and the compound property library are each implemented based on a type of distributed non-relational database (MongoDB database, Redis database, SequoiaDB database), and the compound fingerprint library is implemented based on the PostgreSQL database; the compound basic information library is used to store multiple compound basic information records; the compound property library is used to store multiple compound property tables, each compound property table includes multiple compound property records; the compound fingerprint library is used to store multiple compound fingerprint records; each compound basic information record corresponds to a compound molecule, and the compound property table / compound fingerprint record corresponds to the compound basic information record one by one. The first compound database provided by the embodiment of the present invention reduces the waste rate of storage resources, improves data storage flexibility and data retrieval performance; when it is necessary to search and sort based on similarity, if the search is performed based on the first compound database provided by the embodiment of the present invention, it not only reduces the amount of calculation, reduces the computing resource occupancy rate, improves the retrieval efficiency, but also enhances the diversity of the retrieval function.

[0119] Professionals should also be further aware that the units and algorithm steps of each example described in conjunction with the embodiments disclosed herein can be implemented in electronic hardware, computer software, or a combination of the two. In order to clearly illustrate the interchangeability of hardware and software, the above description has generally described the components and steps of each example according to their functions. Whether these functions are performed in hardware or software depends on the specific application and design constraints of the technical solution. Professionals and technicians can use different methods to implement the described functions for each specific application, but such implementation should not be considered to be beyond the scope of the present invention.

[0120] The steps of the methods or algorithms described in conjunction with the embodiments disclosed herein may be implemented using hardware, a software module executed by a processor, or a combination of the two. The software module may be placed in a random access memory (RAM), a memory, a read-only memory (ROM), an electrically programmable ROM, an electrically erasable programmable ROM, a register, a hard disk, a removable disk, a CD-ROM, or any other form of storage medium known in the art.

[0121] The specific implementation methods described above further illustrate the objectives, technical solutions and beneficial effects of the present invention in detail. It should be understood that the above description is only a specific implementation method of the present invention and is not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc. made within the spirit and principles of the present invention should be included in the scope of protection of the present invention.

Claims

1. A compound database processing system, characterized in that: The system includes: a first access gateway, a first queue module, a first queue management module, a first data update module, a second data update module, a third data update module, a first registered user database, a first data source authorization database and a first compound database; The first queue module is connected to the first access gateway, the first queue management module, the first data update module, the second data update module and the third data update module respectively; the first queue management module is connected to the first registered user database and the first data source authorization database respectively; the first compound database is connected to the first data update module, the second data update module and the third data update module respectively; The first access gateway is configured to, upon receiving a service application, use the service application received at that time as the corresponding first service application; and perform message publishing processing on the first queue of the first queue module according to the current first service application; The first queue module is used to store four message queues, namely the first queue, the second queue, the third queue and the fourth queue; the message publisher of the first queue is the first access gateway, and the message subscriber is the first queue management module; the message publishers of the second, third and fourth queues are all the first queue management module; the message subscribers of the second, third and fourth queues are the corresponding first, second and third data update modules; The first queue management module is used to perform message publishing processing on the second, third and fourth queues according to the first queue, the first registered user database and the first data source authorization database; the first queue management module is also used to periodically delete processed messages from the first, second, third and fourth queues; The first data updating module is used to perform data updating processing on the compound basic information library, compound property library and compound fingerprint library of the first compound database according to the second queue; The second data updating module is used to perform data updating processing on the compound property library according to the compound basic information library and the third queue; The third data updating module is used to perform data updating processing on the compound fingerprint library according to the compound basic information library and the fourth queue; The first registered user database is used to store a plurality of first registered user data records; The first data source authorization database is used to store a plurality of first data source authorization data records; The first compound database includes the compound basic information library, the compound property library and the compound fingerprint library; the compound basic information library and the compound property library are each implemented based on a type of distributed non-relational database; the distributed non-relational database includes at least a MongoDB database, a Redis database, and a SequoiaDB database; the compound fingerprint library is implemented based on a PostgreSQL database; The compound basic information database is used to store multiple compound basic information records; the compound basic information record includes a first compound identification field, a first property table identification field, a first chemical formula field, a first SMILES sequence field, a first creator / updater field, a first creation time field, a first update time field and a first data source field; each of the compound basic information records corresponds to a compound molecule; The compound property library is used to store multiple compound property tables; the compound property tables include multiple compound property records; the compound property records include a second compound identification field, a second chemical formula field, a second SMILES sequence field, a first property name field, a first property attribute sequence field, a first property version field, a first creator field, a second creation time field, and a second data source field; the compound property tables correspond one-to-one to the compound basic information records; The compound fingerprint library is used to store multiple compound fingerprint records; the compound fingerprint record includes a third compound identification field, a second property table identification field, a third chemical formula field, a third SMILES sequence field, a first chemical element sequence field, a first molecular fingerprint field, a second molecular fingerprint field, a third molecular fingerprint field, a second creator / updater field, a third creation time field, a second update time field and a third data source field; the compound fingerprint record corresponds one-to-one to the compound basic information record.

2. The compound database processing system according to claim 1, characterized in that: The first service application includes a first user identifier, a first user token and a first database instruction; The first database instruction includes a first instruction type and a first instruction parameter; The first instruction type includes a basic information update instruction, a property update instruction, and a fingerprint update instruction; When the first instruction type is a basic information update instruction, the corresponding first instruction parameters include a first chemical formula, a first SMILES sequence, and a first data source; When the first instruction type is a property update instruction, the corresponding first instruction parameters include a second chemical formula, a first property name, a first property attribute sequence, a first property version, and a second data source; the first property attribute sequence consists of one or more first attributes; and the first attribute includes an attribute name and an attribute value. When the first instruction type is a fingerprint update instruction, the corresponding first instruction parameters include a third chemical formula, a first chemical element sequence, a first molecular fingerprint, a second molecular fingerprint, a third molecular fingerprint, and a third data source; the first chemical element sequence is a chemical element sequence corresponding to the third chemical formula, and is composed of a plurality of first chemical elements; the first molecular fingerprint is a molecular fingerprint calculated based on the Torsi OnBV algorithm, the second molecular fingerprint is a molecular fingerprint calculated based on the MFP2 algorithm, and the third molecular fingerprint is a molecular fingerprint calculated based on the FFP2 algorithm; The first queue includes a plurality of first queue messages; the first queue message includes the first user identifier, the first user token, the first database instruction, the first publishing time and the first processing status; the first processing status includes unprocessed and processed; The second queue includes a plurality of second queue messages; the second queue messages include the first chemical formula, the first SMILES sequence, the first data source, the first creator information, the second publishing time, and the second processing status; the second processing status includes unprocessed and processed; The third queue includes a plurality of third queue messages; the third queue messages include the second chemical formula, the first property name, the first property attribute sequence, the first property version, the second data source, the second creator information, the third publishing time, and the third processing status; the third processing status includes unprocessed and processed; The fourth queue includes a plurality of fourth queue messages; the fourth queue messages include the third chemical formula, the first chemical element sequence, the first molecular fingerprint, the second molecular fingerprint, the third molecular fingerprint, the third data source, third creator information, a fourth publishing time and a fourth processing status; the fourth processing status includes unprocessed and processed; The first registered user database is implemented based on a relational database; the relational database includes at least an SQL database and a MySQL database; the first registered user data record includes at least a first user identification field, a first user token field, a first token validity period field, and a first user information field; The first data source authorization database is implemented based on a type of relational database; the first data source authorization data record includes at least a first data source field and a first authorization validity period field.

3. The compound database processing system according to claim 2, characterized in that: The first access gateway is specifically configured to extract the corresponding first user identifier, the first user token, and the first database instruction from the current first service application when performing message publishing processing on the first queue of the first queue module according to the current first service application; and taking the current time as the corresponding first publishing time; and setting a corresponding first processing state to unprocessed; A corresponding first queue message is composed of the obtained first user identifier, the first user token, the first database instruction, the first publishing time and the first processing status and is published to the first queue.

4. The compound database processing system according to claim 2, characterized in that: The first queue management module is specifically configured to, when performing message publishing processing on the second, third and fourth queues according to the first queue, the first registered user database and the first data source authorization database, performing real-time statistics on the total number of first-queue messages in the first queue whose first processing status is unprocessed and refreshing the corresponding current total number of unprocessed messages based on the statistical result; and when the current total number of unprocessed messages is greater than zero, taking the first-queue message in the first queue with the earliest time and the first processing status being unprocessed as the corresponding current queue message; and extracting the corresponding first user identifier, the first user token and the first database instruction from the current queue message as the corresponding current user identifier, the current user token and the current database instruction; and taking the first instruction type of the current database instruction as the corresponding current instruction type, and taking the first, second or third data source corresponding to the current instruction type in the current database instruction as the corresponding current data source; And use the current time as the corresponding current user time; and taking the first registered user data record in the first registered user database whose first user identification field matches the current user identification, whose first user token field matches the current user token, and whose first token validity period field meets the current user time as the corresponding current registered user data record; and taking the first data source authorization data record in the first data source authorization database whose first data source field matches the current data source and whose first authorization validity period field meets the current user time as the corresponding current data source authorization data record; and identifying whether both the current registered user data record and the current data source authorization data record are both empty, and if so, setting the corresponding current verification result as verification passed, and otherwise setting the corresponding current verification result as verification failed; and identifying the current instruction type when the current verification result is verification passed; If the current instruction type is a basic information update instruction, extracting the corresponding first chemical formula, the first SMILES sequence and the first data source from the current database instruction; and extracting the first user information field of the currently registered user data record as the corresponding first creator information; and taking the current time as the corresponding second publishing time; and setting a corresponding second processing state to unprocessed; and composing a corresponding second queue message with the first chemical formula, the first SMILES sequence, the first data source, the first creator information, the second publishing time, and the second processing status, and publishing the message to the second queue; and setting the first processing status of the current queue message to processed; If the current instruction type is a property update instruction, extracting the corresponding second chemical formula, the first property name, the first property attribute sequence, the first property version and the second data source from the current database instruction; and extracting the first user information field of the currently registered user data record as the corresponding second creator information; and taking the current time as the corresponding third publishing time; and setting a corresponding third processing state to unprocessed; A corresponding third queue message is composed of the second chemical formula, the first property name, the first property attribute sequence, the first property version, the second data source, the second creator information, the third publishing time, and the third processing status, and is published to the third queue; and the first processing status of the current queue message is set to processed; If the current instruction type is a fingerprint update instruction, extracting the corresponding third chemical formula, the first chemical element sequence, the first molecular fingerprint, the second molecular fingerprint, the third molecular fingerprint and the third data source from the current database instruction; and extracting the first user information field of the currently registered user data record as the corresponding third creator information; and taking the current time as the corresponding fourth publishing time; and setting a corresponding fourth processing state to unprocessed; The third chemical formula, the first chemical element sequence, the first molecular fingerprint, the second molecular fingerprint, the third molecular fingerprint, the third data source, the third creator information, the fourth publishing time and the fourth processing status obtained this time form a corresponding fourth queue message and publish it to the fourth queue; and the first processing status of the current queue message is set to processed.

5. The compound database processing system according to claim 2, characterized in that: The first queue management module is specifically used to regularly delete the first, second, third and fourth queue messages with the corresponding first, second, third and fourth processing status as processed in the first, second, third and fourth queues according to a preset first time frequency when regularly deleting processed messages in the first, second, third and fourth queues.

6. The compound database processing system according to claim 2, characterized in that: The first data updating module is specifically used for performing data updating processing on the compound basic information library, compound property library and compound fingerprint library of the first compound database according to the second queue, performing real-time statistics on the total number of second-queue messages in the second queue whose second processing status is unprocessed and refreshing the corresponding current total number of unprocessed messages based on the statistical result; and when the current total number of unprocessed messages is greater than zero, taking the second-queue message in the second queue with the earliest time and the second processing status being unprocessed as the corresponding current queue message; and taking the first chemical formula, the first SMILES sequence, the first data source, and the first creator information of the current queue message as the corresponding current chemical formula, current SMILES sequence, current data source, and current creator; and taking the compound basic information record whose first chemical formula field in the compound basic information database matches the current chemical formula as the corresponding current basic information record; and identifying whether the current basic information record is empty; If the current basic information record is empty, a new compound basic information record with all fields being empty is added to the compound basic information database as the corresponding current newly added basic information record; and a unique identifier is assigned to the current newly added basic information record as the corresponding current compound identifier; Adding an empty compound property table to the compound property library as the corresponding current newly added property table, and assigning a unique identifier to the current newly added property table as the corresponding current property table identifier; and adding a compound fingerprint record with all fields being empty to the compound fingerprint library as the corresponding current newly added fingerprint record; And use the current time as the corresponding current creation time; and setting the first compound identification field, the first property table identification field, the first chemical formula field, the first SMILES sequence field, the first creator / updater field, the first creation time field, and the first data source field of the currently added basic information record to the corresponding current compound identification, the current property table identification, the current chemical formula, the current SMILES sequence, the current creator, the current creation time, and the current data source; and setting the third compound identification field, the second property table identification field, the third chemical formula field, the third SMILES sequence field, the second creator / updater field, the third creation time field, and the third data source field of the current newly added fingerprint record to the corresponding current compound identification, the current property table identification, the current chemical formula, the current SMILES sequence, the current creator, the current creation time, and the current data source; and setting the second processing status of the current queue message to processed; If the current basic information record is not empty, the current time is used as the corresponding current update time; And reset the first SMILES sequence field, the first creator / updater field, the first update time field and the first data source field of the current basic information record to the corresponding current SMILES sequence, the current creator, the current update time and the current data source; and set the second processing status of the current queue message to processed.

7. The compound database processing system according to claim 2, characterized in that: The second data updating module is specifically used for, when performing data updating processing on the compound property library according to the compound basic information library and the third queue, performing real-time statistics on the total number of third-queue messages in the third queue whose third processing status is unprocessed and refreshing the corresponding current total number of unprocessed messages based on the statistical result; and when the current total number of unprocessed messages is greater than zero, taking the third-queue message in the third queue with the earliest time and the third processing status being unprocessed as the corresponding current queue message; and taking the second chemical formula, the first property name, the first property attribute sequence, the first property version, the second data source, and the second creator information of the current queue message as the corresponding current chemical formula, current property name, current property attribute sequence, current property version, current data source, and current creator; and taking the compound basic information record whose first chemical formula field in the compound basic information database matches the current chemical formula as the corresponding current basic information record; and taking the first compound identification field, the first property table identification field, and the first SMILES sequence field of the current basic information record as the corresponding current compound identification, current property table identification, and current SMILES sequence; and taking the compound property table corresponding to the current property table identifier in the compound property library as the corresponding current property table; and when the current property table is not empty, adding a new property record of the compound with all fields being empty to the current property table as the corresponding current newly added property record; And use the current time as the corresponding current creation time; And set the second compound identification field, the second chemical formula field, the second SMILES sequence field, the first property name field, the first property attribute sequence field, the first property version field, the first creator field, the second creation time field and the second data source field of the current newly added property record to the corresponding current compound identification, the current chemical formula, the current SMILES sequence, the current property name, the current property attribute sequence, the current property version, the current creator, the current creation time and the current data source; And the third processing status of the current queue message is set to processed.

8. The compound database processing system according to claim 2, characterized in that: The third data updating module is specifically used for performing data updating processing on the compound fingerprint library according to the compound basic information library and the fourth queue. performing real-time statistics on the total number of fourth-queue messages in the fourth queue whose fourth processing status is unprocessed and refreshing the corresponding current total number of unprocessed messages based on the statistical result; and when the current total number of unprocessed messages is greater than zero, taking the fourth-queue message in the fourth queue with the earliest time and the fourth processing status being unprocessed as the corresponding current queue message; and taking the third chemical formula, the first chemical element sequence, the first molecular fingerprint, the second molecular fingerprint, the third molecular fingerprint, the third data source, and the third creator information of the current queue message as the corresponding current chemical formula, current chemical element sequence, current molecular fingerprint A, current molecular fingerprint B, current molecular fingerprint C, current data source, and current updater; and taking the compound basic information record whose first chemical formula field in the compound basic information database matches the current chemical formula as the corresponding current basic information record; and taking the first compound identification field, the first property table identification field, and the first SMILES sequence field of the current basic information record as the corresponding current compound identification, current property table identification, and current SMILES sequence; and taking the compound fingerprint record whose third compound identification field in the compound fingerprint library matches the current compound identification as the corresponding current fingerprint record; and when the current fingerprint record is not empty, taking the current time as the corresponding current update time; and resetting the second property table identification field, the third chemical formula field, the third SMILES sequence field, the first chemical element sequence field, the first molecular fingerprint field, the second molecular fingerprint field, the third molecular fingerprint field, the second creator / updater field, the second update time field, and the third data source field of the current fingerprint record to the corresponding current property table identification, the current chemical formula, the current SMILES sequence, the current chemical element sequence, the current molecular fingerprint A, the current molecular fingerprint B, the current molecular fingerprint C, the current updater, the current update time, and the current data source; And the fourth processing status of the current queue message is set to processed.

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