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Compound analysis method and device, computer equipment and storage medium

An analytical method and compound technology, applied in the field of computer aids, can solve problems such as inaccurate reduction of ionic compounds

Pending Publication Date: 2021-02-02
苏州创腾软件有限公司
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Problems solved by technology

However, when analyzing the structure file of an ionic compound in the traditional method, the ionic compound will be resolved into two or more compounds. It can be seen that there is a technical problem that the ionic compound cannot be accurately reduced in the traditional technology

Method used

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  • Compound analysis method and device, computer equipment and storage medium
  • Compound analysis method and device, computer equipment and storage medium
  • Compound analysis method and device, computer equipment and storage medium

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Embodiment Construction

[0047] 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.

[0048] In one embodiment, such as Figure 1a As shown, a method for analyzing a compound is provided, comprising the following steps:

[0049] S110, loading the structure file of the compound.

[0050] Among them, a compound is a pure substance composed of two or more different elements. Different compounds have different chemical formula structures, and compounds include covalent compounds and ionic compounds. A structure file is a data table used to store the structural relationship and atomic attributes of each atom in a compound. The atomic attributes can be the elem...

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Abstract

The invention relates to a compound analysis method and device, computer equipment and a storage medium. The method comprises the following steps: loading a structure file of a compound, wherein the structure file comprises atoms and associated data of the compound, and the compound comprises anions and cations; traversing the associated data of each atom in the compound, and determining a targetatom connected with the cation in each atom of the anion according to the associated data corresponding to the cation, so that the cation is not a single substance, but needs to be connected with a certain atom in the anion to serve as a part of the compound; and further connecting the target atom to the cation, and fusing the cation and the anion to obtain the compound. Thus, the compound is correctly analyzed from the structure file of the compound, various substances are prevented from being analyzed from the structure file of the compound, and an accurate chemical structural formula is provided for subsequent analysis work of researchers.

Description

technical field [0001] The present application relates to the field of computer aided technology, in particular to a compound analysis method, device, computer equipment and storage medium. Background technique [0002] With the application and popularization of computer technology, computer-aided design system has been used in the process of compound design, compound analysis and chemical reaction. A new compound can be obtained through a synthetic reaction. Since a synthetic reaction is a reaction process and a reaction mode in which only one chemical product is produced through a chemical reaction of a variety of substances, the compound includes different atoms or ions. [0003] In order to clarify the performance of new compounds, researchers need to conduct in-depth research on new compounds. However, when analyzing the structure file of an ionic compound in the traditional method, the ionic compound will be analyzed into two or more compounds. It can be seen that the...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/30G16C20/10
CPCG16C20/30G16C20/10
Inventor 李彦
Owner 苏州创腾软件有限公司
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