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Method and device for predicting reactant molecular composition data of composition

A technology of composites and reactants, applied in the computer field, can solve the problem of low accuracy of composition data and achieve the effect of rich information

Active Publication Date: 2021-07-20
TENCENT TECH (SHENZHEN) CO LTD
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  • Abstract
  • Description
  • Claims
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Problems solved by technology

[0003] Based on this, it is necessary to provide a method and device for predicting the composition data of the reactant molecules of the synthetic compound in view of the technical problem that the accuracy of the predicted composition data of the reactant molecules is not high

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  • Method and device for predicting reactant molecular composition data of composition
  • Method and device for predicting reactant molecular composition data of composition
  • Method and device for predicting reactant molecular composition data of composition

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Embodiment Construction

[0055] In order to make the purpose, technical solution and advantages of the present application clearer, the present application will be further described in detail below in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described here are only used to explain the present application, and are not intended to limit the present application.

[0056] figure 1 It is an application environment diagram of the method for predicting the molecular composition data of the reactants of the compound in one embodiment. The method for predicting the molecular composition data of reactants of the compound is applied to a compound information processing system. The composite information processing system includes a terminal 110 and a server 120 . Both the terminal 110 and the server 120 are computer devices. Terminal 110 and server 120 are connected via a network. The terminal 110 may specifically be a desktop terminal o...

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Abstract

The invention relates to a method and a device for predicting reactant molecular composition data of a composition. The method comprises the following steps: collecting first molecular composition data of the composition; converting the first molecular composition data into corresponding composition graph structure information; according to the composition diagram structure information, predicting to obtain reactant diagram structure information; and converting the reactant graph structure information into second molecular composition data of the reactant, the reactant being used for synthesizing the composition. By adopting the method, the prediction accuracy can be improved.

Description

technical field [0001] The present application relates to the field of computer technology, in particular to a method and device for predicting molecular composition data of reactants of a compound. Background technique [0002] Organic synthesis provides a wide range of compounds for the fields of medicine and materials. Retrosynthesis refers to the method of deriving reactants from synthetic compounds. The traditional method of predicting the molecular composition data of reactants of synthetic compounds is realized by recursively decomposing the synthetic data into a set of available reactant data. However, the traditional way, the prediction accuracy is not high. Contents of the invention [0003] Based on this, it is necessary to provide a method and device for predicting the composition data of reactant molecules of a synthetic compound in order to solve the technical problem that the accuracy of the predicted composition data of reactant molecules is not high. ...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/10G16C20/70G16C20/80
CPCG16C20/10G16C20/70G16C20/80Y02P90/30
Inventor 丁强刚赵沛霖
Owner TENCENT TECH (SHENZHEN) CO LTD
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