"Isomers" such as stereoisomers and tautomerism, and the generation of various isomeric structures.
ChemAxon Isomer: Isomers
Generation of tautomeric forms, stereoisomers, and resonance structures! Essential for application to virtual screening.
Patcoare 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 ambiguity 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.
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basic information
**Features** ■ Stereoisomer Plugin - Calculates all stereoisomers - Handles both tetrahedral and stereocenter double bonds - During enumeration, energetically impossible conformations are removed ■ Tautomer Plugin - Generates tautomers and allows selection of structures suitable for further 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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【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 ■Utilizing various APIs such as Java, .NET, and Microservices for use in custom applications *For more details, please refer to the PDF documentation or feel free to contact us.
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Patocoa Inc. is a specialized company in drug discovery support systems. We are also focused on improving and streamlining compliance-related operations concerning regulated substances, and we have provided various solutions primarily to pharmaceutical companies, as well as chemical companies, universities, and government agencies. We contribute to accelerating drug discovery and reducing costs with our cutting-edge cheminformatics systems.
