Hi all,
Why does the following happen?
In [1]: from rdkit import Chem
In [2]: from rdkit.Chem import AllChem
In [3]: from rdkit.Chem import Draw
In [4]: patt = Chem.MolFromSmarts("[CH;D2;!$(C-[!#6;!#1])]=O")
In [5]: z2 = Chem.MolFromSmarts("[*]-C-C([H])(=O)", 1)
In [6]: print Chem.MolToSmiles(z2)
[*]CC=O
In [7]: print Chem.MolToSmarts(z2)
*-C-[C&!H0]=O
In [9]: z2.HasSubstructMatch(patt)
Out[9]: False
In [10]: z3 = Chem.MolFromSmiles(Chem.MolToSmiles(z2))
In [11]: print Chem.MolToSmiles(z3)
[*]CC=O
In [12]: print Chem.MolToSmarts(z3)
[*]-[#6]-[#6]=[#8]
In [13]: z3.HasSubstructMatch(patt)
Out[13]: True
Shouldn't be that z2 and z3 have the same information?
Thanks,
Christos
Christos Kannas
Researcher
Ph.D Student
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