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Publicly Available Published by De Gruyter February 12, 2020

Enhanced recognition and encoding of stereoconfiguration by InChI tools

From the journal Chemistry International

InChI tools are widely used as substance identifiers in various sources of chemical information. However, the current support of stereochemical information is limited to tetrahedral, double bond and short allene stereoisomerism. Among the unsupported stereo types are atropisomers and some special cases including centers with more than four ligands. An additional significant problem is an incomplete recognition of configurations for very common Haworth and chair representations of carbohydrates. The absence of support for MOLFile V3000 enhanced stereo used to represent relative and racemic configurations is another significant limitation. Updated procedures will allow InChI to support additional stereochemical cases and avoid mistakes in designation of stereoisomers.

For more information and comments, contact Task Group Chair Andrey <Yerin >. •

Online erschienen: 2020-02-12
Erschienen im Druck: 2020-01-01

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