chemicalchecker.database.molecule

Molecule InChIKey-InChI mapping.

Simple table storing the correspondence between InChIKey and InChI.

Example:

from chemicalchecker.database import Molecule
mol = Molecule.get('RZVAJINKPMORJF-UHFFFAOYSA-N'))
mol.inchi
>>> 'InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)'

Classes

Molecule

Molecule Table class.