Handling of Inorganic compounds for InChI V2 Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting the basic chemical structure of a well-defined, small (IUPAC Division VIII InChI Subcommittee is now starting work on a complete overhaul of the InChI algorithm, […]
InChI Tag: Organometallics
6 posts
InChI Requirements for Representation of Organometallic and Coordination Compound Structures Description The IUPAC International Chemical Identifier (InChI) algorithm is now well established as a powerful means of denoting the chemical structure of a well-defined, small [molecules]. The IUPAC Division VIII InChI Subcommittee is now working on widening the range of […]
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 for Inorganics Alex M. Clark Cheminformatics 2.0 blog September 10, 2019 This blog post goes over extending InChI to inorganic compounds and goes over a variety of bonding patterns that could be of interest to educators. There is also a link to the GitHub that has a lot of […]
Coordination InChI for inorganics: now with stereochemistry Cheminformatics 2.0 blog by Alex Clark October 18, 2020 Cheminformatics 2.0 Blog Post GitHub: Coordination Complexes for InChI: preliminary study GitHub: Coordination Complexes for InChI: phase 2 study
QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors Toropov, A. A., Toropova, A. P., & Benfenati, E. (2010 Molecular diversity, 14(1), 183-192. This paper present a use of InChI-based molecular descriptors to predict toxicity. Its abstract follows. “Quantitative structure“activity relationships (QSAR) […]