Hi Quoc-Tuan,
I can't reproduce your observations; I get True in both cases. Which
version of RDKit are you using?
One thing to note is that you are parsing a SMARTS with MolFromSmiles. I
wouldn't recommend that in general, although it appears that in this case
RDKit is lenient enough to accept "~" in a SMILES and turn it into a
QueryBond. What happens if you use MolFromSmarts instead?
Ivan
On Tue, Jul 21, 2020 at 8:12 AM Quoc-Tuan DO <quoctuan...@greenpharma.com>
wrote:
> Hello,
>
> I am not very familiar with smiles/smarts and find the following results
> quite puzzling:
>
> >>> patt =
> Chem.MolFromSmiles('c1ccc(cc1)C~C2NC~Cc3c2cccc3.c1ccc(cc1)C~C2NC~Cc3c2cccc3')
>
> >>> mol =
> Chem.MolFromSmiles('COc1ccc2cc1Oc1ccc(cc1)CC1N(C)CCc3c1c1Oc4cc5C(C2)NCCc5cc4Oc1c(c3)OC')
>
> >>> print mol.HasSubstructMatch(patt)
>
> False
>
> >>> mol =
> Chem.MolFromSmiles('COc1ccc7cc1Oc2ccc(cc2)CC3N(C)CCc4c3cc(c(c4)OC)Oc5ccc6c(c5)CCNC6C7')
>
> >>> print mol.HasSubstructMatch(patt)
>
> True
>
> It seems that a presence of an extra Ph* - O - *Ph makes the difference
> but I am not sure why. How should the smarts be to have positive results
> for both smiles ?
>
> Thank you in advance for your help.
>
> Best regards,
>
> Quoc-Tuan
>
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