InChI Tag: InChI Extensions
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 […]
InChI extension for nanomaterials Description: This project will develop the technical specification and the software to generate NInChIs. The initial approach and first NInChI generator[1] were published by Lynch et al., 2020[2] and represents a proof of concept for the current proposal’s methodology. As demonstrated in the paper, the collective knowledge of the nanoEHS […]
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers Chambers et al. Journal of Cheminformatics 2014, 6:43 Abstract UniChem is a low-maintenance, fast and freely available compound identifier mapping service, recently made available on the Internet. Until now, the criterion of molecular equivalence within UniChem has been […]
Data Formats for Elementary Gas Phase Kinetics, Part 1: Unique Representations of Species at the Molecular Level BURGESS, D. R., MANION, J. A. and HAYES, C. J. (2014), J. Chem. Kinet., 46: 640-650. doi:10.1002/kin.20875 Abstract Standardized electronic formats for data are needed to efficiently and transparently communicate the results of […]