NCI CADD Tautomerizer

Tautomerizer – Predict tautomers based on 80+ rules

Introduction from Web Service (11/24/2022):

Experimental service that allows you to test a set of tautomeric transforms with your own molecules. The predefined set of transforms comprises both the current 24 standard rules used by the chemoinformatics toolkit CACTVS and 55+ additional rules compiled in the context of the IUPAC project of Redesign of the Handling of Tautomerism in InChI V2.

Please be aware that this is a chemoinformatics tool, i.e. the tautomer generation process is strictly pattern-based and does not take energetics into account in any way. Some of the generated tautomers may therefore be of high energy and not detectable experimentally.

Content Type OER
Content Link
Content Status publish
Date Published
Content Tags Cheminformatics, Classroom Material, Content type, Extended Tautomers, Organic