torchcell.datamodels.compound_identity.CompoundResolutionStatus

class CompoundResolutionStatus(*values)[source]

Bases: StrEnum

Typed outcome of a resolution attempt, ordered from usable to terminal.

  • RESOLVED: the table maps the name/CID to a structure (an InChIKey).

  • RESOLVED_FROM_SMILES: no table row, but the caller’s released SMILES parsed and yielded an InChIKey (the Hoepfner route).

  • RESOLVED_FROM_INCHI: no table row, but the caller’s released standard InChI parsed and its InChIKey is the hash of that string (the Piotrowski route).

  • RESOLVED_MIXTURE: identified as a substance by ChEBI and/or a PubChem CID, but no single-molecule InChIKey exists. Tunicamycin is at least ten homologues (ChEBI:29699); agar’s PubChem InChIKey belongs to the agarobiose repeat unit, not to the algal polysaccharide. The identity rule accepts ChEBI or CID here, and fabricating a key would misstate what was in the flask.

  • UNRESOLVED_PUBLIC: a real public name we simply have not resolved yet – the ONE recoverable gap (grows the table over time).

  • UNDEFINED_MIXTURE: an intrinsically undefined preparation (yeast extract, peptone, Difco YNB, an SC dropout powder). No structure exists to find – terminal, and NOT a worklist item.

  • PROPRIETARY: a vendor or catalog code (Novartis CMBxxx, a ChemDiv or ChemBridge library id) whose structure the primary never released – terminal.