Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()

[Ernst-Georg S. <pg...@tu...>]

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 aromatic atoms. Try what happens 
> when you do a SMARTS match with the SMILES with aromatic atoms: 
> `[2H]c1cc([3H])cc(C2=N[C@](C)([37Cl])CC2)c1`

That was it indeed.

Thank you,

Ernst-Georg