Chemical molecular structure retrieval system

Abstract

The invention discloses a chemical molecular structure retrieval system. The system comprises an input module, a processing module, a retrieval module, a storage module and an output module, the input module is used for receiving a drawing operation of a chemical molecular structure and inputting and sending the received drawing operation of the chemical molecular structure to the processing module; the processing module is used for processing drawing operation input of a user, calculating molecular fingerprints of the user and sending a processed result to the retrieval module; and the retrieval module carries out comparison retrieval on the molecular fingerprints of all molecular structures in the storage module according to the processed result, and outputs the retrieval result in combination with the data in the storage module. According to the retrieval system provided by the invention, compounds can be quickly and accurately searched, accurate retrieval, substructure retrieval and similarity retrieval of chemical structures are realized, and the problems of non-intuitiveness, inaccuracy, low efficiency and the like existing in text retrieval are effectively solved.

Description

technical field [0001] The invention belongs to the technical field of information search, in particular to a chemical molecular structure retrieval system. Background technique [0002] In chemical information, compound structure is one of the most important information. Commonly used chemical database search methods include name search, molecular formula search, and CAS number search. The results of name search and molecular formula search are not unique, and CAS number search does not directly reflect the compound structure. Since some new compounds or intermediates involved in chemical and pharmaceutical patent documents cannot find the corresponding substance names and CAS numbers at all, they can only be searched through chemical structural formulas. [0003] Ordinary chemical information databases only have text retrieval functions. These search methods have many problems such as intuition, inaccuracy, and low efficiency. Moreover, the types and quantities of chemica...

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Problems solved by technology

[0003] Ordinary chemical information databases only have text retrieval functions. These search methods have many problems such as intuition, inaccuracy, and low efficiency. Moreover, the types and quantities of chemicals are a huge amount of data, and the naming of chemicals is complicated, which makes these use The traditional Chinese and English name search can no longer meet the needs of users

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