Hi,
I've just been experimenting with the RDKit for parsing Smarts strings in
Python. It's very nice!
I ran into problems, though, with the following strings, which I copied from a
paper:
Chem.MolFromSmarts("[Cl,Br,I]C(([F,Cl,Br,I])[X1])C=C")
Chem.MolFromSmarts("[Cl,Br,I]C(([F,Cl,Br,I])[X1])C(=O)[c,C]")
Chem.MolFromSmarts("[$([C,c]OS((=O)=O)O!@[c,C]),$([c,C]S((=O)=O)O!@[c,C])]")
I get this trace:
[19:22:38] SMARTS Parse Error: syntax error while parsing:
[Cl,Br,I]C(([F,Cl,Br,I])[X1])C=C
[19:22:38] SMARTS Parse Error: syntax error while parsing:
[Cl,Br,I]C(([F,Cl,Br,I])[X1])C(=O)[c,C]
[19:22:38] SMARTS Parse Error: syntax error while parsing:
[$([C,c]OS((=O)=O)O!@[c,C])_100,$([c,C]S((=O)=O)O!@[c,C])_101]
I wouldn't be surprised if there are errors in the strings, but I don't see
them. Any help?
Thanks!
Ben Fulton
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