def fromAugmentedInChI(mol, aug_inchi):
"""
Creates a Molecule object from the augmented inchi.
First, the inchi is converted into a Molecule using
the backend parsers.
Next, the multiplicity and unpaired electron information
is used to fix a number of parsing errors made by the backends.
Finally, the atom types of the corrected molecule are perceived.
Returns a Molecule object
"""
if not isinstance(aug_inchi, inchiutil.AugmentedInChI):
aug_inchi = inchiutil.AugmentedInChI(aug_inchi)
mol = fromInChI(mol, aug_inchi.inchi)
mol.multiplicity = len(aug_inchi.u_indices) + 1 if aug_inchi.u_indices else 1
inchiutil.fix_molecule(mol, aug_inchi)
mol.updateAtomTypes()
return mol
def fromAugmentedInChI(mol, aug_inchi):
"""
Creates a Molecule object from the augmented inchi.
First, the inchi is converted into a Molecule using
the backend parsers.
Next, the multiplicity and unpaired electron information
is used to fix a number of parsing errors made by the backends.
Finally, the atom types of the corrected molecule are perceived.
Returns a Molecule object
"""
if not isinstance(aug_inchi, inchiutil.AugmentedInChI):
aug_inchi = inchiutil.AugmentedInChI(aug_inchi)
mol = fromInChI(mol, aug_inchi.inchi)
mol.multiplicity = len(aug_inchi.u_indices) + 1 if aug_inchi.u_indices else 1
inchiutil.fix_molecule(mol, aug_inchi)
mol.updateAtomTypes()
return mol
