Compound Name to 3D Structure Prediction

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OPSIN and CACTUS

The three-dimensional (3D) structure of a compound can be retrieved using standard chemical nomenclature from the most popular databases, namely PubChem, ChEBI, ChEMBL, ChemSpider, CSD, ZINC, DrugBank, etc. If the 3D structure or chemical data is not available in the database, this simple tutorial helps you to predict the most optimal structure. The tools used in this tutorial are OPSIN (Open Parser for Systematic IUPAC Nomenclature), CACTUS, and Chimera.

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