def get_formula(str_data, in_format):
# Inchi must start with 'InChI='
if in_format == 'inchi' and not str_data.startswith('InChI='):
str_data = 'InChI=' + str_data
validate_start_of_inchi(str_data)
# Get the molecule using the "Hill Order" - i. e., C first, then H,
# and then alphabetical.
mol = OBMol()
conv = OBConversion()
conv.SetInFormat(in_format)
conv.ReadString(mol, str_data)
return mol.GetFormula()
def properties(str_data, in_format, add_hydrogens=False):
# Returns a dict with the atom count, formula, heavy atom count,
# mass, and spaced formula.
if in_format == 'inchi' and not str_data.startswith('InChI='):
# Inchi must start with 'InChI='
str_data = 'InChI=' + str_data
validate_start_of_inchi(str_data)
mol = OBMol()
conv = OBConversion()
conv.SetInFormat(in_format)
conv.ReadString(mol, str_data)
if add_hydrogens:
mol.AddHydrogens()
props = {}
props['atomCount'] = mol.NumAtoms()
props['formula'] = mol.GetFormula()
props['heavyAtomCount'] = mol.NumHvyAtoms()
props['mass'] = mol.GetMolWt()
props['spacedFormula'] = mol.GetSpacedFormula()
return props
