Molecular structure database construction method and device, electronic equipment and storage medium

Abstract

The invention discloses a molecular structure database construction method and device, electronic equipment and a storage medium, and is suitable for the field of chemistry. The method comprises the steps of obtaining a molecular database; the molecular database is associated with the chemical database; querying a target molecule in a molecule database based on a preset query condition, and determining identification information of the target molecule; querying physical property data of the target molecule in a chemical database according to the identification information; and according to the physical property data, generating a visual 3D structure corresponding to the target molecule. By adopting the method, the 3D structure of the target molecule does not need to be generated from the beginning based on the graph theory data structure of the molecule, so that the molecular structure database construction method greatly reduces the complexity of generating the visual 3D structure corresponding to the target molecule, and occupies less storage space of the system.

Description

technical field [0001] The invention relates to the field of chemistry, in particular to a molecular structure database construction method, device, electronic equipment and storage medium. Background technique [0002] In the past two years, the whole world has been facing the situation of raging virus. Recently, viruses have shown the characteristics of rapid infection and rapid mutation, which has brought unprecedented challenges to scientists in the fields of biology, chemistry, and medical treatment to synthesize symptomatic vaccines. Computer-aided precision drug design and bio-vaccine synthesis inevitably require scientists. The physical and chemical properties of potential drugs are simulated and screened multiple times. Therefore, the design of drugs for similar viruses requires the construction of a large database of organic chemical molecules. Observing the 2D and 3D structures of each organic chemical molecule facilitates scientists to understand the physical pro...

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Problems solved by technology

[0004] In view of this, the embodiment of the present invention provides a molecular structure database construction method, device, electronic equipment and storage medium, aiming to solve the problem of slow speed and low efficiency in obtaining the 3D structure of molecules

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