Key Maker Utilities

get_inchi(molecule)[source]

Get the InChI of molecule.

Parameters: molecule (Molecule) – The molecule whose InChI is required.
Returns: The InChI.
Raises: ValueError – If the InChI of molecule cannot be generated.

get_inchi_key(molecule)[source]

Get the InChIKey of molecule.

Parameters: molecule (Molecule) – The molecule whose InChIKey is needed.
Return type: str
Returns: The InChIKey.
Raises: ValueError – If the InChIKey of molecule cannot be generated.

get_smiles(molecule)[source]

Get the RDKit canonical, isomeric SMILES of molecule.

Parameters: molecule (Molecule) – The molecule whose SMILES is required.
Return type: str
Returns: The SMILES.