Re: [Rdkit-discuss] substructure matching

[Jan H. J. <jhj...@ch...>]

I get both to be True using version 2020.03.04

On 21 Jul 2020, at 14.08, Quoc-Tuan DO <quo...@gr...<mailto:quo...@gr...>> 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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