Hi,
I've found some behavior in the MCS code that I would call a bug. (I'm
hedging a bit because I realize one could argue about this one...)
[8]>>> mols = [Chem.MolFromSmiles("C1CC1"), Chem.MolFromSmiles("CCC")]
[9]>>> MCS.FindMCS(mols)
[9]: MCSResult(numAtoms=3, numBonds=2, smarts='[#6]-[#6]-[#6]', completed=1)
[10]>>> MCS.FindMCS(mols,ringMatchesRingOnly=False,completeRingsOnly=False)
[10]: MCSResult(numAtoms=3, numBonds=2, smarts='[#6]-[#6]-[#6]', completed=1)
[11]>>> MCS.FindMCS(mols,ringMatchesRingOnly=False,completeRingsOnly=True)
[11]: MCSResult(numAtoms=-1, numBonds=-1, smarts=None, completed=1)
The behavior for input [11] is the one that I'm unhappy about. I
believe that this should also return CCC since it's matching in "chain
matches ring" mode.
-greg
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