Computational Chemistry

InChI and Tautomerism: Toward a Comprehensive Treatment

Dhaked et al.'s comprehensive analysis of tautomerism in chemoinformatics, introducing 86 new tautomeric rules and their …...

Computational Chemistry

InChI: The Worldwide Chemical Structure Identifier Standard

Heller et al. (2013) explain how IUPAC's InChI became the global standard for representing chemical structures, its …...

Computational Chemistry

Making InChI FAIR and Sustainable for Inorganic Chemistry

The InChI v1.07 release modernizes chemical identifiers for FAIR data principles, fixes thousands of bugs, and proposes …...

Computational Chemistry

NInChI: Toward a Chemical Identifier for Nanomaterials

Lynch et al. propose NInChI (Nanomaterials InChI) - a standardized notation system for representing complex …