Method and device for obtaining molecular properties and storage medium

A molecular property and molecular technology, applied in the field of computer-aided pharmacy, can solve the problems that the software package cannot meet the customized needs of users, the cost of commercial software authorization is expensive, and the scalability is poor, so as to achieve billing by volume and save idle time costs , to ensure the effect of usability

Pending Publication Date: 2022-04-08
SHENZHEN JINGTAI TECH CO LTD
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

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. However, using traditional network services requires deploying services on actual servers, which will bring resources Waste and Poor Scalability Drawbacks

Method used

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  • Method and device for obtaining molecular properties and storage medium
  • Method and device for obtaining molecular properties and storage medium
  • Method and device for obtaining molecular properties and storage medium

Examples

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Embodiment Construction

[0023] 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.

[0024] 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 ...

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Abstract

The invention relates to a method and device for obtaining molecular properties and a storage medium. The method comprises the following steps: 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 calculated; the calculation function is used for executing preset operation to conduct property calculation on the at least one target molecule, a calculation result is obtained, and the calculation result comprises the property of each target molecule; and returning a calculation result to the client by using the exit function. According to the technical scheme, various costs for obtaining molecular properties can be reduced, and the expansibility of the system is enhanced.

Description

technical field [0001] 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 [0002] 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. However, using traditional network services requires deploying services on actual servers, which will bring resources Waste and poor scalability flaws. Contents of th...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/30G16C20/90G06F8/61G06F16/22G06F16/31
Inventor 蒋瑞
Owner SHENZHEN JINGTAI TECH CO LTD
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