Finalization of InChI standards for major chemistry areas, including organometallics and tautomers Description InChI is the poster child/showpiece for the IUPAC efforts to go digital and be the accepted organization for digital chemistry in the 21st century. The goal of this in-person subcommittee meeting is to update and finalize the […]
InChI Tag: Stereochemistry
5 posts
Enhanced recognition and encoding of stereoconfiguration by InChI tools Description InChI and InChIKey already are very useful for identification and search of substances in various sources of chemical information. While InChI tools resolve most aspects of constitutional isomerism, especially for organic substances, some types of stereoisomerism and representations of stereoconfiguration […]
Enhanced recognition and encoding of stereoconfiguration by InChI tools https://iupac.org/project/2019-017-2-800/ Chair: Andrey Yerin 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 […]
Webinar: Solving the issues in standardisation of stereochemical representations from Chemistry World on Vimeo. Sponsored by Bio-Rad Laboratories Abstract: Learn about technology that solves the issue of interpreting 3D stereochemical information implied in 2D structure representations.
Failures of fractional crystallization: ordered co-crystals of isomers and near isomers S. P. Kelley, L. Fábián and C. P. Brock Acta Cryst. (2011). B67, 79-93 https://doi.org/10.1107/S0108768110048135 Abstract: A list of 270 structures of ordered co-crystals of isomers, near isomers and molecules that are almost the same has been compiled. Searches […]