def get_mcs_indices_indigo(m_sdf, t_sdf, timeout=None, exact=False):
import indigo
indigo = indigo.Indigo()
m_mol = indigo.loadMolecule(m_sdf)
t_mol = indigo.loadMolecule(t_sdf)
# find common substructure
arr = indigo.createArray()
arr.arrayAdd(m_mol)
arr.arrayAdd(t_mol)
mcs = indigo.extractCommonScaffold(arr, 'exact' if exact else 'approx')
# match to scaffold
query = indigo.loadQueryMolecule(mcs.smiles())
m_match = indigo.substructureMatcher(m_mol).match(query)
t_match = indigo.substructureMatcher(t_mol).match(query)
# atom indices of match
m_atoms = [m_match.mapAtom(a) for a in query.iterateAtoms()]
t_atoms = [t_match.mapAtom(a) for a in query.iterateAtoms()]
m_indices = [a.index() for a in m_atoms if a is not None]
t_indices = [a.index() for a in t_atoms if a is not None]
return m_indices, t_indices
def get_mcs_indices_indigo(m_sdf, t_sdf, timeout=None, exact=False):
import indigo
indigo = indigo.Indigo()
m_mol = indigo.loadMolecule(m_sdf)
t_mol = indigo.loadMolecule(t_sdf)
# find common substructure
arr = indigo.createArray()
arr.arrayAdd(m_mol)
arr.arrayAdd(t_mol)
mcs = indigo.extractCommonScaffold(arr, 'exact' if exact else 'approx')
# match to scaffold
query = indigo.loadQueryMolecule(mcs.smiles())
m_match = indigo.substructureMatcher(m_mol).match(query)
t_match = indigo.substructureMatcher(t_mol).match(query)
# atom indices of match
m_atoms = [m_match.mapAtom(a) for a in query.iterateAtoms()]
t_atoms = [t_match.mapAtom(a) for a in query.iterateAtoms()]
m_indices = [a.index() for a in m_atoms if a is not None]
t_indices = [a.index() for a in t_atoms if a is not None]
return m_indices, t_indices