Artificial intelligence-based method and system for converting chemical molecular file formats

Abstract

The present invention discloses an artificial intelligence-based method and a system for converting chemical molecular file formats, which relates to the technical field of chemical informatics. The method includes: acquiring a chemical molecular file to be processed; performing format cleaning on the chemical molecular file to be processed to obtain an initial chemical molecular file; performing format conversion on the initial chemical molecular file to obtain an intermediate chemical molecular file; converting a molecular structure of the intermediate chemical molecular file into a SMILES expression to obtain the SMILES expression; and rendering functional groups of a complete molecular structure to obtain a visualized molecular graph; summarizing an original file name, a standardized file name, the SMILES expression, and the visualized molecular graph into a structured electronic spreadsheet to obtain a format conversion result of the chemical molecular file to be processed. The present invention may effectively handle batch processing requirements for multi-format and multi-language chemical molecular files, and significantly improve the accuracy and efficiency of chemical molecular file format conversion.

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