Hi everyone,
Why is it that the following smarts C[C@]1CCCN(C1)C(C)=O does not match the
following structure C[C@]1(CCCN(C1)C(C)=O)N when using the chirality
argument in the HasSubstructMatch method?
mol_frag = Chem.MolFromSmarts("C[C@]1CCCN(C1)C(C)=O")
mol_structure = Chem.MolFromSmiles("C[C@]1(CCCN(C1)C(C)=O)N")
print(mol_structure.HasSubstructMatch(mol_frag, useChirality=True))
==> False
worst, the other isomeric fragment matches when it should not:
mol_frag = Chem.MolFromSmarts("C[C@@]1CCCN(C1)C(C)=O")
mol_structure = Chem.MolFromSmiles("C[C@]1(CCCN(C1)C(C)=O)N")
print(mol_structure.HasSubstructMatch(mol_frag, useChirality=True))
==> True
Am I missing something?
Many thanks,
Alexis
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