Hello all,
I found either bug in GetSubstructMatches() or I don't understand its
behaviour. First case:
a=Chem.MolFromSmiles("CC(C)=O")
b=Chem.MolFromSmarts("CC(C)=[S,O]")
>>> a.GetSubstructMatches(b)
((0, 1, 2, 3),)
This is exactly what I expected but when I add some hydrogens to SMARTS,
function behaviour is weird to me:
>>> a=Chem.MolFromSmiles("[H]CC(C)=O")
>>> b=Chem.MolFromSmarts("[H]CC(C)=[S,O]")
>>> a.GetSubstructMatches(b)
()
Is it bug or feature?
Regards,
Rafal
ps.
This what I trying to do is to set some property to specific hydrogens in
molecule.
In python I have something like this:
nmrHshift={'HCCO':1.2, 'HC(C)O:3.7, 'HOCC':4.8 }
Therefore I use this strange notation with some explicite added Hs. Is there
any better way to address this problem?
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