Am 27.06.2024 um 11:03 schrieb Wim Dehaen:
I would expect the problem here is kekulization. The SMARTS is pattern
matching using the kekule structure (i.e. double and single bonds, non
aromatic atoms) and is not sanitized whereas the SMILES after parsing
and sanitization has aromatic bonds and
"Every valid SMILES is also a valid SMARTS": I think this is one of John
May's lines, which I was never keen on as it makes people think that if you
treat a SMILES as a SMARTS that it will match the original SMILES. It
mostly will, but I think you have found the difference between the SMILES
and SM
I would expect the problem here is kekulization. The SMARTS is pattern
matching using the kekule structure (i.e. double and single bonds, non
aromatic atoms) and is not sanitized whereas the SMILES after parsing and
sanitization has aromatic bonds and aromatic atoms. Try what happens when
you do a
Hello all,
if every valid SMILES is also a valid SMARTS, why does:
select substruct('[2H]C1=CC([3H])=CC(=C1)C1=N[C@](C)([37Cl])CC1'::mol,
'[2H]C1=CC([3H])=CC(=C1)C1=N[C@](C)([37Cl])CC1'::mol)
yield "True", but:
select substruct('[2H]C1=CC([3H])=CC(=C1)C1=N[C@](C)([37Cl])CC1'::mol,
'[2H]C1=
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