def names_to_structures(names):
'''
Converts a list of chemical names to (smiles, canonical inchi, name).
Names that can not be canonicalized will be filtered out of the list.
'''
structs = []
for name in names:
smiles = smiles_map.get_smiles(name)
inchi = inchi_map.get_canonical_inchi(name)
if not smiles and not inchi:
continue
elif not inchi:
inchi = smiles_to_inchi(smiles)
elif not smiles:
smiles = inchi_to_smiles(inchi)
structs.append((smiles, inchi, name))
return structs
def names_to_inchi(names):
inchis = {}
for name in names:
inchi = inchi_map.get_canonical_inchi(name)
inchis[inchi] = name
return inchis