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Chemical graph generators
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Journal Article
Chemical graph generators
2021
Overview
Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions . Their development is a research topic of cheminformatics . Chemical graph generators are used in areas such as virtual library generation in drug design , in molecular design with specified properties, called inverse QSAR/QSPR , as well as in organic synthesis design , retrosynthesis or in systems for computer-assisted structure elucidation (CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computational metabolomics , a current area of computational biology .
Publisher
Public Library of Science,Public Library of Science (PLoS)
