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.