Isomers: The generation of various isomer structures such as stereoisomers and tautomerism.
Generation of tautomeric forms, stereoisomers, and resonance structures! Essential for application to virtual screening.
Patocoa handles the 'Isomers Group' suitable for the generation of tautomers, stereoisomers, and resonance structures. Many compound databases are composed of 2D structures with incomplete information on stereochemistry and tautomers, which inevitably leads to ambiguities in stereochemistry and tautomerism when converting these compounds into 3D. The enumeration of tautomers and stereoisomers is essential for applications in virtual screening such as docking, 3D searching, and 3D-QSAR. 【Lineup】 ■ Stereoisomer Plugin: Generates stereoisomers ■ Tautomer Plugin: Calculates tautomers ■ Resonance: Generates resonance structures *For more details, please refer to the PDF materials or feel free to contact us.
basic information
**Features** ■ Stereoisomer Plugin - Calculates all stereoisomers - Handles both tetrahedral and double bonds with stereocenters - During enumeration, energetically impossible conformations are removed ■ Tautomer Plugin - Generates tautomers and allows selection of structures suitable for subsequent processing ■ Resonance - Non-bonding electron pairs, radical electrons, or formal charges of certain atoms in the molecule are movable - Generates all resonance structures including stable resonance structures *For more details, please refer to the PDF document or feel free to contact us.*
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ChemAxon Isomer: Isomers
Applications/Examples of results
【Usage】 ■ Generation of tautomeric forms, stereoisomers, and resonance structures 【Usage Forms】 ■ As a plugin for Marvin Sketch ■ As a cxcalc command line tool ■ As a feature of Chemical Terms ■ Utilized in custom applications using various APIs such as Java, .NET, and Microservices * For more details, please refer to the PDF document or feel free to contact us.
