Hi,
I took a molecule and a reaction pattern from
Guasch, Laura, Markus Sitzmann, and Marc C. Nicklaus. 2014. “Enumeration of
Ring-Chain Tautomers Based on SMIRKS Rules.” *Journal of Chemical
Information and Modeling* 54 (9): 2423–32.
CODE:
TestMol = 'c1cccc(O)c1C(=O)CC(=O)' # (C)C(O)C(N)C(=C)C(=N)C(=O)O'
rx =
AllChem.ReactionFromSmarts('[O,N,S,Se,Te:2]=[C;!R:3][!R:4]~[!R:7]~[R{0-1}:8]~'
'[R{0-1}:6][O,N,S,Se,Te;!R:5][#1:1]>>[#1:1][O,N,S,Se,Te:2]'
'[#6R1;!c:3]1[*;R1:4]~[*;R1:7]~[*:8]~[R:6][O,N,S,Se,Te;R1:5]1')
rx.GetNumProductTemplates()
tmp = rxn.RunReactants((TestMol,))
RESULT:
ValueError: ChemicalReactionParserException: Problems constructing
reactant from SMARTS:
[O,N,S,Se,Te:2]=[C;!R:3][!R:4]~[!R:7]~[R{0-1}:8]~[R{0-1}:6][O,N,S,Se,Te;!R:5][#1:1]
Any idea what goes wrong? Is there something wrong with the string?
RDKit : 2015.03.1
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