[Rdkit-discuss] substructure matching
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[Rdkit-discuss] substructure matching
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From: Quoc-Tuan DO <quo...@gr...> - 2020-07-21 12:11:36
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<div class="moz-forward-container">Hello,
<p>I am not very familiar with smiles/smarts and find the following results quite puzzling:
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<p>>>> patt = Chem.MolFromSmiles('c1ccc(cc1)C~C2NC~Cc3c2cccc3.c1ccc(cc1)C~C2NC~Cc3c2cccc3')</p>
<p>>>> mol = Chem.MolFromSmiles('COc1ccc2cc1Oc1ccc(cc1)CC1N(C)CCc3c1c1Oc4cc5C(C2)NCCc5cc4Oc1c(c3)OC')</p>
<p>>>> print mol.HasSubstructMatch(patt)
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<p>False</p>
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<p>>>> mol = Chem.MolFromSmiles('COc1ccc7cc1Oc2ccc(cc2)CC3N(C)CCc4c3cc(c(c4)OC)Oc5ccc6c(c5)CCNC6C7')</p>
<p>>>> print mol.HasSubstructMatch(patt)</p>
<p>True
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">It seems that a presence of an extra Ph<font color="#f80c17"><b> - O - </b></font>Ph makes the difference but I am not sure why. How should the smarts be to have positive results for both smiles ?</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Thank you in advance for your help.</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Best regards,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px;">Quoc-Tuan</p>
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