A significant challenge to the field of cheminformatics is the encoding and representation of organometallic and inorganic structures.  This talk will discuss some of the technical solutions proposed for extending standards such as InChI, SMILES and Mol files to more accurrately describe chemical structures containing metallic elements.  These include systems for describing zero-order (co-ordination) bonds and dative bonding, and non-tetrahedral stereochemistry.

Advances in (standardization of) organometallic and inorganic structure representations

ACS Spring 2022

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