Module Torsions

Returns a score for an individual path.

>>> m = Chem.MolFromSmiles('CCCCC')
>>> c1 = Utils.GetAtomCode(m.GetAtomWithIdx(0),1)
>>> c2 = Utils.GetAtomCode(m.GetAtomWithIdx(1),2)
>>> c3 = Utils.GetAtomCode(m.GetAtomWithIdx(2),2)
>>> c4 = Utils.GetAtomCode(m.GetAtomWithIdx(3),1)
>>> t = c1 | (c2 << rdMolDescriptors.AtomPairsParameters.codeSize) | (c3 << (rdMolDescriptors.AtomPairsParameters.codeSize*2)) | (c4 << (rdMolDescriptors.AtomPairsParameters.codeSize*3))
>>> pyScorePath(m,(0,1,2,3),4)==t
1

The scores are path direction independent:
>>> pyScorePath(m,(3,2,1,0),4)==t
1


>>> m = Chem.MolFromSmiles('C=CC(=O)O')
>>> c1 = Utils.GetAtomCode(m.GetAtomWithIdx(0),1)
>>> c2 = Utils.GetAtomCode(m.GetAtomWithIdx(1),2)
>>> c3 = Utils.GetAtomCode(m.GetAtomWithIdx(2),2)
>>> c4 = Utils.GetAtomCode(m.GetAtomWithIdx(4),1)
>>> t = c1 | (c2 << rdMolDescriptors.AtomPairsParameters.codeSize) | (c3 << (rdMolDescriptors.AtomPairsParameters.codeSize*2)) | (c4 << (rdMolDescriptors.AtomPairsParameters.codeSize*3))
>>> pyScorePath(m,(0,1,2,4),4)==t
1

>>> m = Chem.MolFromSmiles('C=CC')
>>> score=pyScorePath(m,(0,1,2),3)
>>> ExplainPathScore(score,3)
(('C', 1, 0), ('C', 2, 1), ('C', 1, 1))

Again, it's order independent:
>>> score=pyScorePath(m,(2,1,0),3)
>>> ExplainPathScore(score,3)
(('C', 1, 0), ('C', 2, 1), ('C', 1, 1))


>>> m = Chem.MolFromSmiles('C=CO')
>>> score=pyScorePath(m,(0,1,2),3)
>>> ExplainPathScore(score,3)
(('C', 1, 1), ('C', 2, 1), ('O', 1, 0))

>>> m = Chem.MolFromSmiles('OC=CO')
>>> score=pyScorePath(m,(0,1,2,3),4)
>>> ExplainPathScore(score,4)
(('O', 1, 0), ('C', 2, 1), ('C', 2, 1), ('O', 1, 0))

>>> m = Chem.MolFromSmiles('CC=CO')
>>> score=pyScorePath(m,(0,1,2,3),4)
>>> ExplainPathScore(score,4)
(('C', 1, 0), ('C', 2, 1), ('C', 2, 1), ('O', 1, 0))


>>> m = Chem.MolFromSmiles('C=CC(=O)O')
>>> score=pyScorePath(m,(0,1,2,3),4)
>>> ExplainPathScore(score,4)
(('C', 1, 1), ('C', 2, 1), ('C', 3, 1), ('O', 1, 1))
>>> score=pyScorePath(m,(0,1,2,4),4)
>>> ExplainPathScore(score,4)
(('C', 1, 1), ('C', 2, 1), ('C', 3, 1), ('O', 1, 0))


>>> m = Chem.MolFromSmiles('OOOO')
>>> score=pyScorePath(m,(0,1,2),3)
>>> ExplainPathScore(score,3)
(('O', 1, 0), ('O', 2, 0), ('O', 2, 0))
>>> score=pyScorePath(m,(0,1,2,3),4)
>>> ExplainPathScore(score,4)
(('O', 1, 0), ('O', 2, 0), ('O', 2, 0), ('O', 1, 0))

GetTopologicalTorsionFingerprintAsIntVect

Value:

rdMolDescriptors.GetTopologicalTorsionFingerprint