WO2023123022A1

WO2023123022A1 - Method and apparatus for acquiring molecular properties, and storage medium

Info

Publication number: WO2023123022A1
Application number: PCT/CN2021/142380
Authority: WO
Inventors: 蒋瑞
Original assignee: 深圳晶泰科技有限公司
Priority date: 2021-12-29
Filing date: 2021-12-29
Publication date: 2023-07-06

Abstract

The present application relates to a method and apparatus for acquiring molecular properties, and a storage medium. The method comprises: receiving a service request from a client by using an entry function, and triggering a calculation function according to the service request, wherein the service request comprises at least one target molecule to be subjected to calculation; performing property calculation on the at least one target molecule by using the calculation function and by executing a preset operation, so as to obtain a calculation result, wherein the calculation result includes the properties of each target molecule; and returning the calculation result to the client by using an exit function. The technical solution of the present application can reduce the costs of acquiring molecular properties, and enhance the expansibility of a system.

Description

Method, device and storage medium for obtaining molecular properties

technical field

The present application relates to the field of computer-aided pharmacy, in particular to a method, device and storage medium for obtaining molecular properties.

Background technique

In the process of computer-aided drug design, it is often necessary to calculate or predict the physical, chemical or ADMET properties of candidate drug molecules, and analyze and screen accordingly. In related technologies, the methods for predicting molecular properties mainly include using commercial software or accessing public or private traditional network services that provide property calculations. However, commercial software licenses are expensive, and general users are usually unable to intervene in development work. Packaged software packages often cannot meet user customization needs, and traditional network services need to be deployed on actual servers, which will bring resources Waste and poor scalability flaws.

Contents of the invention

In order to solve or partially solve the problems in the related technologies, the present application provides a method, device and storage medium for obtaining molecular properties. The technical solution can reduce various costs of obtaining molecular properties and enhance the scalability of the system.

The first aspect of the present application provides a method for obtaining molecular properties, including:

Using an entry function to receive a service request from a client, and trigger a calculation function according to the service request; wherein the service request includes at least one target molecule to be calculated;

Using the calculation function to perform a preset operation to perform property calculation on the at least one target molecule to obtain a calculation result, the calculation result including the property of each target molecule;

The calculation result is returned to the client by using an exit function.

The second aspect of the present application provides a device for obtaining molecular properties, including:

A receiving module, configured to use an entry function to receive a service request from a client, and trigger a calculation function according to the service request; wherein the service request includes at least one target molecule to be calculated;

An execution module, configured to use the calculation function to perform a preset operation to perform property calculation on the at least one target molecule to obtain a calculation result, the calculation result including the property of each target molecule;

The return module returns the calculation result to the client by using an exit function.

The third aspect of the present application provides an electronic device, including:

processor; and

A memory, on which executable codes are stored, which, when executed by the processor, cause the processor to perform the method as described above.

A fourth aspect of the present application provides a storage medium, on which executable code is stored, and when the executable code is executed by a processor of an electronic device, the processor is made to execute the above-mentioned method.

From the above-mentioned technical solution provided by this application, since the entry function and the calculation function are functions deployed without a server, the calculation result of the properties of the target molecule is finally obtained by triggering the entry function and the calculation function. For the user, Not only can it effectively realize pay-as-you-go, on-demand scalability, save idle time costs, and ensure availability during busy periods, but calculation functions can usually be deployed in mirror images, which means that the release process of corresponding software can be simplified and the time for calculating target molecules can be shortened. The time spent in nature.

It is to be understood that both the foregoing general description and the following detailed description are exemplary and explanatory only and are not restrictive of the application.

Description of drawings

The above and other objects, features and advantages of the present application will become more apparent by describing the exemplary embodiments of the present application in more detail with reference to the accompanying drawings, wherein, in the exemplary embodiments of the present application, the same reference numerals generally represent same parts.

Figure 1 is a schematic diagram of the application scenario of the method for obtaining molecular properties shown in the embodiment of the present application;

Figure 2 is a schematic flow diagram of a method for obtaining molecular properties shown in an embodiment of the present application;

FIG. 3 is a schematic structural diagram of a device for obtaining molecular properties shown in an embodiment of the present application;

Fig. 4 is a schematic structural diagram of an electronic device shown in an embodiment of the present application.

Detailed ways

Embodiments of the present application will be described in more detail below with reference to the accompanying drawings. Although embodiments of the present application are shown in the drawings, it should be understood that the present application may be embodied in various forms and should not be limited by the embodiments set forth herein. Rather, these embodiments are provided so that this application will be thorough and complete, and will fully convey the scope of this application to those skilled in the art.

The terminology used in this application is for the purpose of describing particular embodiments only, and is not intended to limit the application. As used in this application and the appended claims, the singular forms "a", "the", and "the" are intended to include the plural forms as well, unless the context clearly dictates otherwise. It should also be understood that the term "and/or" as used herein refers to and includes any and all possible combinations of one or more of the associated listed items.

It should be understood that although the terms "first", "second", "third" and so on may be used in this application to describe various information, such information should not be limited to these terms. These terms are only used to distinguish information of the same type from one another. For example, without departing from the scope of the present application, first information may also be called second information, and similarly, second information may also be called first information. Thus, a feature defined as "first" and "second" may explicitly or implicitly include one or more of these features. In the description of the present application, "plurality" means two or more, unless otherwise specifically defined.

In the process of computer-aided drug design, it is often necessary to calculate or predict the physical, chemical or ADMET properties of candidate drug molecules. Related technologies mainly include using commercial software or accessing public or private traditional network services that provide nature computing. However, commercial software licenses are expensive, and general users are usually unable to participate in development work, and complete software packages often cannot meet user customization needs. With traditional web services, services need to be deployed on actual servers. Since the access frequency of the molecular property calculation service depends on the progress of the user's design and generation of molecules to be evaluated, it has high uncertainty. Deploying the service on an actual server often results in waste of resources during idle hours and limited availability during busy hours. limit. In addition, the server needs to be compatible with different algorithms with complex operating environments, which is difficult to deploy, and has poor scalability and maintainability.

In view of the above problems, the embodiment of the present application provides a method for obtaining molecular properties, which can reduce various costs of obtaining molecular properties and enhance the scalability of the system.

The technical solutions of the embodiments of the present application are described in detail below with reference to the accompanying drawings.

Referring to FIG. 1 , it is a schematic diagram of an application scenario of the method for obtaining molecular properties shown in the embodiment of the present application. This application scenario is based on a serverless (Serverless) architecture, and its basic features are Function as a Service (FaaS) and event-driven. Functions such as function development, testing, and online deployment are realized on the Internet. Event-driven means that the functions in the serverless architecture are executed by event-driven, and the event is released by the event source, which is essentially a business request for the completion of the corresponding business. In a serverless architecture, one of the main functions of API Gateway (API Gateway) is to provide a central interface to clients using microservices. Central interface means that these interfaces have a unified address. In other words, when the client needs to call any microservice in the backend, it only needs to send a service request to the central interface with a unified address. The API gateway triggers the corresponding cloud function on the backend according to the service request. After the cloud function is executed, the API gateway returns the execution result of the cloud function to the client through the central interface.

Referring to FIG. 2 , it is a schematic flowchart of a method for obtaining molecular properties shown in the embodiment of the present application. The method mainly includes steps S201 to S203, and the details are as follows:

Step S201: Use an entry function to receive a service request from a client, and trigger a calculation function according to the service request, wherein the service request includes at least one target molecule to be calculated.

In this embodiment of the application, the service request of the client is a service request sent by the user to the API gateway through the client, and the service request indicates the service requested by the user to be completed. As mentioned above, the API gateway can provide the client with a central interface. Specifically, in the embodiment of this application, the API gateway can provide the client with an entry cloud function. Therefore, the service request sent by the client to the API gateway is essentially It is a service request sent to the portal cloud function, and the portal function receives this service request from the client. It should be noted that the entry function can be a serverless function deployed in a lightweight manner. Therefore, in addition to having all the attributes of a serverless function, it also means that the entry function has minimal impact on resources such as third-party libraries and components. rely.

In addition, the service request sent by the user through the client should contain at least one target molecule, and the ID of the service request and the nature of the molecule to be calculated are optional, that is, the user can fill in the ID of the service request and/or the molecule to be calculated when operating. Calculation properties, at this time, in addition to at least one target molecule, the sent service request also includes the ID and/or molecule of the service request to be calculated; the user may not fill in the ID and/or molecule of the service request when operating The property to be calculated. At this time, the service request sent only contains the ID of at least one target molecule, and does not contain the ID of the service request and/or the property to be calculated of the molecule. In this case, the ID of the service request and the property to be calculated of the molecule can be generated by the entry function.

In the embodiment of this application, the calculation function is a serverless function (Serverless Function) deployed with a container image or code archive, which means that the specific algorithm of the calculation function is not affected by the deployment environment or has a high tolerance to the deployment environment. When new services need to be added, algorithm researchers only need to package well-implemented scientific algorithms into calculation functions and add new event topics and triggers accordingly. Serverless functions mean that billing by volume, On-demand scalability to save idle time costs and ensure availability during busy periods. It should be noted that the specific function of the calculation function will be based on different requirements or algorithms, the actual code executed and the resources such as the third-party library and components depended on are different, and the sequential triggering of the entry function and the calculation function means that the entry The triggering of functions and calculation functions has a strict order, that is, the entry function is triggered first, and then the calculation function is triggered.

As an embodiment of the present application, the service request from the client, the trigger calculation function may be: use the entry function to generate and save the corresponding relationship for the service request; issue the request calculation event through the entry function, and trigger the calculation function, wherein the request calculation event carries There is an ID of the service request, and the corresponding relationship includes the ID of the service request, the mapping between at least one target molecule and the property to be calculated of the molecule. Here, the ID of the service request, the mapping of at least one target molecule and the properties of the molecule to be calculated means that the ID of a service request can correspond to multiple target molecules. ID) to obtain properties of multiple target molecules.

As mentioned above, the service request from the client may contain at least one target molecule, the ID of the service request and the property to be calculated of the molecule, or, only include at least one target molecule without the ID of the service request and the property to be calculated of the molecule, or, Contains at least one target molecule and the ID of the service request but does not include the property to be calculated of the molecule, or contains at least one target molecule and the property to be calculated of the molecule but does not contain the ID of the service request; the following cases are explained:

When the service request from the client includes at least one target molecule, the ID of the service request, and the properties of the molecule to be calculated, as an embodiment of the present application, the above-mentioned use of the entry function to generate and save the corresponding relationship for the service request may be: use the entry function to analyze Service request, obtain the ID of the service request, at least one target molecule and the property to be calculated of the molecule, and establish a corresponding relationship with the ID of the service request as the index and at least one target molecule and the property to be calculated of the molecule as the index value, and then save it in the storage system ; Here, use the entry function to analyze the service request, specifically by passing the service request ID, at least one target molecule and the property of the molecule to be calculated to the entry function, so as to trigger the entry function to analyze the service request from the client.

When the service request from the client only contains at least one target molecule but does not contain the ID of the service request and the properties of the molecule to be calculated, as another embodiment of the present application, the above-mentioned use of the entry function to generate and save the corresponding relationship for the service request may be: Utilize the entry function to analyze the service request, obtain at least one target molecule, generate the ID of the service request and the molecular properties to be calculated for at least one target molecule, and establish the ID of the service request generated by the entry function as an index, with at least one target Molecules and the molecules generated by the entry function are stored in the storage system after the calculated property is the corresponding relationship of the index value; here, the entry function is used to parse the service request, specifically by passing at least one target molecule to the entry function to trigger the entry function Parse service requests from clients.

When the service request from the client includes at least one target molecule and the ID of the service request but does not include the property of the molecule to be calculated, as another embodiment of the present application, the above-mentioned use of the entry function to generate and save the corresponding relationship for the service request may be: use The entry function parses the service request, obtains the ID of the service request and at least one target molecule, generates the molecular properties to be calculated for at least one target molecule, and establishes a molecule indexed by the service request ID, at least one target molecule and the entry function To be calculated and stored in the storage system after the corresponding relationship of the index value; here, use the entry function to analyze the service request, specifically by passing at least one target molecule and the ID of the service request to the entry function, so as to trigger the entry function to resolve the request from Client's service request.

When the service request from the client contains at least one target molecule and the property to be calculated of the molecule but does not contain the ID of the service request, as another embodiment of the present application, the above-mentioned use of the entry function to generate and save the corresponding relationship for the service request may be: use The entry function parses the service request, obtains at least one target molecule and the property to be calculated of the molecule, generates the ID of the service request, and establishes the ID of the service request generated by the entry function as an index, and at least one target molecule and the property to be calculated of the molecule as an index value The corresponding relationship is saved in the storage system; here, the entry function is used to analyze the service request, specifically, by passing at least one target molecule and the property of the molecule to be calculated to the entry function, so as to trigger the entry function to analyze the service request from the client.

The storage system in the foregoing embodiments may be a structured database, an unstructured database, or a storage unit based on object storage. Since the ID of the service request is used as the index when stored in these storage systems, at least one target molecule and the property to be calculated of the molecule are used as the index value to establish a corresponding relationship. Therefore, when the calculation result needs to be read later, the ID of the service request is used to perform Just index.

Corresponding to the service request from the client, the trigger calculation function is to use the entry function to generate and save the corresponding relationship for the service request; the request calculation event is issued through the entry function to trigger the calculation function, wherein the request calculation event carries the ID of the service request, corresponding to The relationship includes an ID of the service request, a mapping of at least one target molecule and a property of the molecule to be calculated.

Step S202: Using a calculation function to perform a preset operation to perform property calculation on at least one target molecule to obtain a calculation result, wherein the calculation result includes the property of each target molecule.

In one embodiment of the present application, the calculation function is used to perform preset operations to calculate the properties of at least one target molecule, and the calculation result may be: use the calculation function to obtain at least one target molecule and the molecule to be treated according to the ID of the service request from the corresponding relationship. calculating the property, and performing a preset operation corresponding to the property of the molecule to be calculated to calculate the property of at least one target molecule to obtain a calculation result.

Specifically, the ID of the service request may be passed to the calculation function, and the calculation function may be triggered to read at least one target molecule and the property to be calculated of the molecule from the storage system with the ID of the service request as an index, and use the target molecule and the property to be calculated of the molecule as Input parameters, run the code in the calculation function corresponding to the property of the molecule to be calculated to perform property calculation on at least one target molecule, so as to obtain the calculation result of the property of the target molecule. When the entry function is triggered, the storage system establishes a corresponding relationship with the ID of the service request as the index and at least one target molecule and the attribute to be calculated of the molecule as the index value and saves it in the storage system. Therefore, when the calculation function is passed After entering the ID of the service request, the calculation function can be triggered to read the target molecule and the property to be calculated from the storage system with the ID of the service request as an index, and use the target molecule and the property to be calculated of the molecule as input parameters to run the calculation function and the molecule The code corresponding to the property to be calculated performs property calculation on at least one target molecule to obtain the calculation result of the property of the target molecule.

In the above embodiment, the calculation function is used to perform preset operations to perform property calculation on at least one target molecule, and after obtaining the calculation result, it also includes saving the calculation result in the corresponding relationship to update the corresponding relationship. Calculation results can be saved to storage systems such as structured databases, unstructured databases, or storage units based on object storage mentioned in the foregoing embodiments. When saving, the ID of the service request can be used as an index, and at least one target molecule and molecule to be calculated The property establishes a corresponding relationship for the index value, which is convenient for subsequent indexing when the calculation result needs to be read.

Step S203: using the exit function to return the calculation result to the client.

Firstly, it is explained that, similar to the entry functions of the foregoing embodiments, the exit functions of the embodiments of the present application are also serverless functions deployed in a lightweight manner, that is, Code Archive. Therefore, in addition to having serverless functions In addition to all attributes, it also means that the export function has minimal dependence on resources such as third-party libraries and components. As an embodiment of this application, using the exit function to return the calculation result to the client may be: using the exit function to receive a query request from the client, wherein the query request includes the ID of the service request; using the exit function and according to the ID of the service request, read Get the calculation result corresponding to the ID of the service request and return the calculation result to the client. It should be noted that since the ID of the service request received through the query request is still the entry cloud function provided by the client by calling the API gateway, it is passed in by the entry cloud function. Therefore, when the service request carries the ID of the service request, It is directly passed in by the portal cloud function. When the service request does not contain the ID of the service request, the service request can be parsed by the portal cloud function to generate the ID of the service request and then passed in. Then, using the ID of the service request as an index, the calculation result is read from a storage system such as a structured database, an unstructured database, or a storage unit based on object storage, and the calculation result is returned to the client.

In one embodiment of the present application, when the service request from the client includes the address of the callback interface, before using the exit function to return the calculation result corresponding to the ID of the service request to the client, the method of the above embodiment further includes publishing the Completion of the calculation event triggers the exit function, wherein the completion of the calculation event carries the ID of the service request.

Specifically, after the calculation function completes the calculation of the property of the target molecule, a calculation completion event is issued, which contains the ID of the service request. The exit function subscribes to the topic of "completion of calculation events", and its trigger fetches the corresponding calculation event that has been completed, and passes the ID of the service request to the exit function, and the exit function is triggered. It should be noted that, in the above embodiment, the address of the callback interface is filled in when the user sends a service request through the client. Since the address of the callback interface is optional for the user when sending the service request, that is, the user may not fill in the address of the callback interface when sending the service request. When the user does not fill in the address of the callback interface when sending a service request through the client, returning the saved calculation result to the client can be achieved by the method of the foregoing embodiment, that is, receiving a query request from the client (including the service request) ID), according to the ID of the service request, read the saved calculation result and return the calculation result to the client.

Corresponding to when the service request from the client includes the address of the callback interface, before using the exit function to return the calculation result corresponding to the ID of the service request to the client, the method of the above embodiment also includes issuing a calculation completion event through the calculation function, triggering export function. As another embodiment of the present application, using the exit function to return the calculation result to the client may be: using the exit function to read the calculation result corresponding to the ID of the service request, and calling the callback interface according to the address of the callback interface to return to the client Calculation results. Specifically, using the ID of the service request as an index, read the calculation result of the property of at least one target molecule from a storage system such as a structured database, an unstructured database, or a storage unit based on object storage, and check the integrity of the calculation result , and finally, call the callback interface according to the address of the callback interface, and return the calculation result to the client.

It can be seen from the technical solution illustrated in Figure 2 above that since the entry function and the calculation function are functions deployed without a server, the calculation result of the property of the target molecule is finally obtained by triggering the entry function and the calculation function. For the user, Not only can it effectively realize pay-as-you-go, on-demand scalability, save idle time costs, and ensure availability during busy periods, but calculation functions can usually be deployed in mirror images, which means that the release process of corresponding software can be simplified and the time for calculating target molecules can be shortened. The time spent in nature.

Corresponding to the aforementioned embodiments of the method for realizing application functions, the present application also provides a device for obtaining molecular properties, electronic equipment, and corresponding embodiments.

Referring to FIG. 3 , it is a schematic structural diagram of a device for obtaining molecular properties shown in an embodiment of the present application. For ease of description, only the parts related to the embodiment of the present application are shown. The apparatus illustrated in FIG. 3 may include a receiving module 301, an executing module 302, and a returning module 303, which are described as follows:

The receiving module 301 is configured to use an entry function to receive a service request from a client, and trigger a calculation function according to the service request, wherein the service request includes at least one target molecule to be calculated;

Executing module 302, configured to use a calculation function to perform a preset operation to perform property calculation on at least one target molecule to obtain a calculation result, wherein the calculation result includes the property of each target molecule;

The return module 303 is used to return the calculation result to the client by using the exit function.

Regarding the apparatus in the above embodiments, the specific manner in which each module executes operations has been described in detail in the embodiments related to the method, and will not be described in detail here.

It can be seen from the device shown in Figure 3 that since the entry function and the calculation function are functions deployed without a server, the calculation result of the properties of the target molecule can be finally obtained by triggering the entry function and the calculation function. For the user, not only can Effectively realize pay-as-you-go, on-demand scalability, save idle time costs and ensure availability during busy periods, and calculation functions can usually be deployed in mirror images, which means that the release process of corresponding software can be simplified and the time required for calculating the properties of target molecules can be shortened. time spent.

Optionally, the receiving module 301 illustrated in FIG. 3 may include a generating unit and a triggering unit, and the executing module 302 may include a first computing unit, wherein:

The generation unit is used to generate and save the corresponding relationship for the service request by using the entry function, and the corresponding relationship includes the ID of the service request, the mapping between at least one target molecule and the properties of the molecule to be calculated;

A trigger unit, configured to issue a request calculation event through an entry function, and trigger a calculation function, wherein the request calculation event carries the ID of the service request;

The first calculation unit is used to obtain at least one target molecule and the property to be calculated of the molecule from the corresponding relationship according to the ID of the service request by using a calculation function, and perform a preset operation corresponding to the property to be calculated of the molecule to perform properties on the at least one target molecule Calculate and get the calculation result.

Optionally, the above-mentioned service request may also include the ID of the service request and the property of the molecule to be calculated, and the generation unit may include a first establishment unit, which is used to analyze the service request by using the entry function, and obtain the ID of the service request, at least one target molecule and the molecule The property to be calculated is established and stored in the storage system after establishing a corresponding relationship with the ID of the service request as an index and at least one target molecule and the property to be calculated of the molecule as an index value.

Optionally, the above-mentioned generation unit may include a second establishment unit, which is used to analyze the service request by using the entry function, obtain at least one target molecule, generate the ID of the service request and the molecular property to be calculated for the at least one target molecule, and establish the entry The ID of the service request generated by the function is used as an index, and the corresponding relationship between at least one target molecule and the property to be calculated of the molecule generated by the entry function is used as an index value, and then stored in the storage system.

Optionally, the above-mentioned service request may further include an ID of the service request, and the generation unit may include a third establishment unit, configured to use an entry function to parse the service request, obtain the ID of the service request and at least one target molecule, and generate an ID for at least one target molecule The property to be calculated of the molecule of , and establishes the corresponding relationship with the ID of the service request as the index, at least one target molecule and the property to be calculated of the molecule generated by the entry function as the index value, and then saves it in the storage system.

Optionally, the above-mentioned service request may also include properties of molecules to be calculated, and the generation unit may include a fourth establishment unit, configured to use an entry function to analyze the service request, obtain at least one target molecule and properties to be calculated of molecules, and generate an ID of the service request, And establish a corresponding relationship with the ID of the service request generated by the entry function as the index, and at least one target molecule and the attribute to be calculated of the molecule as the index value, and then save it in the storage system.

Optionally, the device illustrated in FIG. 3 may also include a saving module, which is used for the execution module 302 to use the calculation function to perform preset operations to perform property calculations on at least one target molecule, and after obtaining the calculation results, save the calculation results in the corresponding relationship, to update the correspondence.

Optionally, the returning module 303 may include a query request receiving unit and a reading unit, wherein:

The query request receiving unit is used to receive the query request from the client by using the exit function, and the query request includes the ID of the service request;

The reading unit is configured to use the exit function and according to the ID of the service request, read the calculation result corresponding to the ID of the service request and return the calculation result to the client.

Optionally, the above-mentioned service request may also include the address of the callback interface, the device illustrated in FIG. 3 may also include a trigger module, and the return module 303 may include a calling unit, wherein:

The trigger module is used for returning module 303 to use the exit function to return the calculation result to the client before issuing the calculation completion event through the calculation function, triggering the exit function, and the completion calculation event carrying the ID of the service request;

The calling unit is used to use the exit function to read the calculation result corresponding to the ID of the service request, and call the callback interface according to the address of the callback interface to return the calculation result to the client.

Optionally, the above computing functions are deployed through container images or code archives, and entry functions or exit functions are deployed in a lightweight manner or code archives.

Referring to FIG. 4 , it is a schematic structural diagram of an electronic device shown in an embodiment of the present application. The electronic device 400 includes a memory 410 and a processor 420 .

The processor 420 can be a central processing unit (Central Processing Unit, CPU), and can also be other general-purpose processors, digital signal processors (Digital Signal Processor, DSP), application specific integrated circuits (Application Specific Integrated Circuit, ASIC), on-site Field-Programmable Gate Array (FPGA) or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc. A general-purpose processor may be a microprocessor, or the processor may be any conventional processor, or the like.

The memory 410 may include various types of storage units, such as system memory, read only memory (ROM), and persistent storage. Wherein, the ROM can store static data or instructions required by the processor 420 or other modules of the computer. The persistent storage device may be a readable and writable storage device. Persistent storage may be a non-volatile storage device that does not lose stored instructions and data even if the computer is powered off. In some embodiments, the permanent storage device adopts a mass storage device (such as a magnetic or optical disk, flash memory) as the permanent storage device. In some other implementations, the permanent storage device may be a removable storage device (such as a floppy disk, an optical drive). The system memory can be a readable and writable storage device or a volatile readable and writable storage device, such as dynamic random access memory. System memory can store some or all of the instructions and data that the processor needs at runtime. In addition, memory 410 may include any combination of computer-readable storage media, including various types of semiconductor memory chips (DRAM, SRAM, SDRAM, flash memory, programmable read-only memory), and magnetic and/or optical disks may also be used. In some embodiments, memory 410 may include a readable and/or writable removable storage device, such as a compact disc (CD), a read-only digital versatile disc (e.g., DVD-ROM, dual-layer DVD-ROM), Read-Only Blu-ray Disc, Super Density Disc, Flash memory card (such as SD card, min SD card, Micro-SD card, etc.), magnetic floppy disk, etc. Computer-readable storage media do not contain carrier waves and transient electronic signals transmitted by wireless or wire.

Executable codes are stored in the memory 410 , and when the executable codes are processed by the processor 420 , the processor 420 can be made to execute part or all of the methods mentioned above.

In addition, the method according to the present application can also be implemented as a computer program or computer program product, the computer program or computer program product including computer program code instructions for executing some or all of the steps in the above method of the present application.

Alternatively, the present application may also be implemented as a storage medium, including a non-transitory machine-readable storage medium, a computer-readable storage medium, or a machine-readable storage medium, on which executable code (or computer program, or computer instruction) is stored. code), when the executable code (or computer program, or computer instruction code) is executed by the processor of the electronic device (or electronic device, server, etc.), causing the processor to perform part or part of each step of the above-mentioned method according to the present application all.

Having described various embodiments of the present application above, the foregoing description is exemplary, not exhaustive, and is not limited to the disclosed embodiments. Many modifications and alterations will be apparent to those of ordinary skill in the art without departing from the scope and spirit of the described embodiments. The terminology used herein is chosen to best explain the principle of each embodiment, practical application or improvement of technology in the market, or to enable other ordinary skilled in the art to understand each embodiment disclosed herein.

Claims

A method for obtaining molecular properties, characterized in that the method comprises:

Using an entry function to receive a service request from a client, and trigger a calculation function according to the service request; wherein the service request includes at least one target molecule to be calculated;

Using the calculation function to perform a preset operation to perform property calculation on the at least one target molecule to obtain a calculation result, the calculation result including the property of each target molecule;

The calculation result is returned to the client by using an exit function.
The method for obtaining molecular properties according to claim 1, wherein the triggering calculation function according to the service request includes:

Using the entry function to generate and save a corresponding relationship for the service request, the corresponding relationship includes the ID of the service request, the mapping between the at least one target molecule and the property to be calculated of the molecule;

Publishing a request calculation event through the entry function to trigger the calculation function, wherein the request calculation event carries the ID of the service request;

Using the calculation function to execute a preset operation to perform property calculation on the at least one target molecule to obtain a calculation result includes: using the calculation function to obtain the at least one target molecule from the corresponding relationship according to the ID of the service request. A target molecule and the property to be calculated of the molecule, and performing a preset operation corresponding to the property to be calculated of the molecule to calculate the property of the at least one target molecule to obtain a calculation result.
The method for obtaining molecular properties according to claim 2, wherein the service request further includes the ID of the service request and the property to be calculated of the molecule, and the use of the entry function to generate Correspondence and save, including:

Use the entry function to parse the service request, obtain the ID of the service request, the at least one target molecule, and the property to be calculated of the molecule, and establish an index based on the ID of the service request and the at least one The target molecule and said molecule are saved in the storage system after calculating the corresponding relationship whose attribute is the index value.
The method for obtaining molecular properties according to claim 2, wherein said using said entry function to generate and save a corresponding relationship for said service request includes:

Utilize the entry function to parse the service request, obtain the at least one target molecule, generate the ID of the service request and the property to be calculated for the molecule of the at least one target molecule, and establish all the information generated by the entry function The ID of the service request is used as an index, and the corresponding relationship between the at least one target molecule and the property to be calculated of the molecule generated by the entry function is used as an index value, and then stored in the storage system.
The method for obtaining molecular properties according to claim 2, wherein the service request further includes the ID of the service request, and the use of the entry function to generate and save the corresponding relationship for the service request includes :

Use the entry function to parse the service request, obtain the ID of the service request and the at least one target molecule, generate the property to be calculated for the molecule of the at least one target molecule, and establish the ID of the service request as The index and the property to be calculated of the molecule generated by the at least one target molecule and the entry function are stored in the storage system as the corresponding relationship of the index value.
The method for obtaining molecular properties according to claim 2, wherein the service request further includes the property to be calculated of the molecule, and the use of the entry function to generate and save the corresponding relationship for the service request includes :

Utilize the entry function to parse the service request, obtain the at least one target molecule and the properties of the molecule to be calculated, generate the ID of the service request, and establish the ID of the service request generated by the entry function as The index and the corresponding relationship between the at least one target molecule and the property to be calculated of the molecule are stored in the storage system as index values.
The method for obtaining molecular properties according to claim 2, wherein the calculation function is used to perform preset operations to calculate the properties of the at least one target molecule, and after obtaining the calculation results, the method further includes:

saving the calculation result in the corresponding relationship to update the corresponding relationship.
The method for obtaining molecular properties according to any one of claims 1-7, wherein the use of an export function to return the calculation result to the client includes:

using an exit function to receive a query request from the client, where the query request includes the ID of the service request;

Using the exit function and according to the ID of the service request, read the calculation result corresponding to the ID of the service request and return the calculation result to the client.
The method for obtaining molecular properties according to any one of claims 1-7, wherein the service request further includes the address of the callback interface, and before returning the calculation result to the client using the exit function, The method also includes:

Publishing a calculation completion event through the calculation function, triggering an exit function, the completion calculation event carrying the ID of the service request;

The use of the exit function to return the calculation result to the client includes:

Using the exit function to read the calculation result corresponding to the ID of the service request, and calling the callback interface according to the address of the callback interface to return the calculation result to the client.
The method for obtaining molecular properties according to any one of claims 1-7, wherein the calculation function is deployed through a container image or a code archive; the entry function or exit function is deployed in a lightweight manner or a code archive .
A device for obtaining molecular properties, characterized in that the device comprises:

A receiving module, configured to use an entry function to receive a service request from a client, and trigger a calculation function according to the service request, the service request including at least one target molecule to be calculated;

An execution module, configured to use the calculation function to perform a preset operation to perform property calculation on the at least one target molecule to obtain a calculation result, the calculation result including the property of each target molecule;

The return module returns the calculation result to the client by using an exit function.
The device for obtaining molecular properties according to claim 11, wherein the receiving module includes a generating unit and a triggering unit, and the executing module includes a first computing unit;

The generating unit is configured to use the entry function to generate and save a corresponding relationship for the service request, the corresponding relationship includes the ID of the service request, the mapping between the at least one target molecule and the properties of the molecule to be calculated;

The triggering unit is configured to issue a computing request event through the entry function to trigger a computing function, and the computing request event carries the ID of the service request;

The first calculation unit is configured to use the calculation function to obtain the at least one target molecule and the property to be calculated of the molecule from the corresponding relationship according to the ID of the service request, and perform the corresponding calculation with the property to be calculated of the molecule. The corresponding preset operation performs property calculation on the at least one target molecule to obtain the calculation result.
The device for obtaining molecular properties according to claim 12, wherein the service request further includes the ID of the service request and the property to be calculated of the molecule, and the generating unit includes a first establishing unit for using the The entry function parses the service request, obtains the ID of the service request, the at least one target molecule, and the property to be calculated of the molecule, and establishes the ID of the service request as an index, the at least one target molecule and the The molecule is saved in the storage system after calculating the corresponding relationship between the attribute and the index value.
The device for obtaining molecular properties according to claim 12, wherein the generating unit includes a second establishing unit, configured to use the entry function to analyze the service request, obtain the at least one target molecule, and generate the The ID of the service request and the molecular property to be calculated for the at least one target molecule, and establish the ID of the service request generated by the entry function as an index, and use the at least one target molecule and the entry function to generate The molecule of is saved in the storage system after calculating the corresponding relationship of the index value.
The device for obtaining molecular properties according to claim 12, wherein the service request further includes an ID of the service request, and the generation unit may include a third establishment unit, which is used to analyze the service request by using an entry function, and obtain the ID of the service request. ID and at least one target molecule, generate the molecular property to be calculated for at least one target molecule, and establish a corresponding relationship with the ID of the service request as the index and at least one target molecule and the molecular property to be calculated generated by the entry function as the index value stored in the storage system.
The device for obtaining molecular properties according to claim 12, wherein the service request further includes the property to be calculated of the molecule, and the generation unit includes a fourth establishment unit, which is used to analyze the service request by using the entry function to obtain The at least one target molecule and the property to be calculated of the molecule generate the ID of the service request, and establish the ID of the service request generated by the entry function as an index, and use the at least one target molecule and the molecule to be calculated Calculate the correspondence between attributes and index values and save them in the storage system.
The device for obtaining molecular properties according to claim 11, characterized in that the device further comprises a saving module, which is used for the execution module to use the calculation function to perform the preset operation on the at least one target molecule For property calculation, after the calculation result is obtained, the calculation result is stored in the corresponding relationship, so as to update the corresponding relationship.
The device for obtaining molecular properties according to any one of claims 11 to 17, wherein the return module comprises:

Query request receiving unit, for utilizing described exit function to receive the query request from client, query request comprises the ID of service request;

The reading unit is configured to use the exit function and according to the ID of the service request, read the calculation result corresponding to the ID of the service request and return the calculation result to the client.
The device for obtaining molecular properties according to any one of claims 11 to 17, wherein the service request also includes an address of a callback interface, the device also includes a trigger module, and the return module includes a calling unit;

The trigger module is used for the return module to use the exit function to return the calculation result to the client, issue a calculation completion event through the calculation function, trigger the exit function, and the completion calculation event carries has the ID of the service request;

The calling unit is configured to use the exit function to read the calculation result corresponding to the ID of the service request, and call the callback interface according to the address of the callback interface to return the calculation result to the client.
The device for obtaining molecular properties according to any one of claims 11 to 17, wherein the calculation function is deployed through a container image or a code archive, and the entry function or exit function is deployed in a lightweight manner or a code archive .
An electronic device, characterized in that it comprises:

processor; and

A memory on which executable codes are stored, which, when executed by the processor, cause the processor to execute the method according to any one of claims 1 to 10.
A storage medium, on which executable codes are stored, and when the executable codes are executed by a processor of an electronic device, the processor is made to execute the method according to any one of claims 1 to 10.