Computational Chemistry

Mixfile and MInChI: Machine-Readable Chemical Mixture Formats

Clark et al.'s Mixfile format and MInChI specification provide the first standardized, machine-readable way to represent …...

Computational Chemistry

NInChI: Toward a Chemical Identifier for Nanomaterials

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

Computational Chemistry

RInChI: Reaction International Chemical Identifier

RInChI extends the InChI standard to create unique, machine-readable identifiers for chemical reactions, enabling …...