Hi Steeve, you have an imine bond in your smarts instead of an aromatic
bond. It cannot match.
[image: image.png]
Best,
Alexis
On Tue, 18 Sep 2018 at 15:30, Stephen O'hagan <soha...@manchester.ac.uk>
wrote:
> Hi folks,
>
>
>
> This looks as if HasSubstructMatch should return TRUE, so why is it FALSE?
> [Python 3.6, RDKit 2017.09.3]
>
>
>
> *from rdkit import Chem*
>
> *from rdkit.Chem import Draw*
>
>
>
> *patt =
> Chem.MolFromSmarts("[*,#1]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](\[*,#1])=[#7]\[#6]-1=[#6]-[#6](-[*,#1])=[#6](-[*,#1])-[#6]=[#6]1-[*,#1]")*
>
>
>
> *mol =
> Chem.MolFromSmiles("O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)c4occc4")*
>
>
>
> *fig = Draw.MolToMPL(patt)*
>
>
>
> *fig2 = Draw.MolToMPL(mol)*
>
>
>
> *mol.HasSubstructMatch(patt)*
>
> *#why is this FALSE ?*
>
>
>
> Cheers,
>
> Steve
>
>
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