Re: [Rdkit-discuss] Inversion of chirality using reaction SMARTS

Hi Greg, To complete the issue: (i) The bug / behavior is also present using the KNIME's RDKit One Component Reaction node: the rsmarts1 leads to chirality inversion, but not the rsmarts2. (ii) Swapping the right side between the two the reaction SMARTS still leads to different results, and

[Rdkit-discuss] Output EZ configuration in SMARTS (python)

Hi RDKiters, I am trying to output EZ configurations ('/', '\') in SMARTS syntax. While it is possible to do it for SMILES with ease (using the MolToSmiles() method), I didn't succeed for SMARTS. Below an example: zbut = Chem.MolFromInchi('InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-') ebut =

[Rdkit-discuss] Inversion of chirality using reaction SMARTS

Hi RDKiters, I am trying to build reaction SMARTS that encode inversion of chirality. However, I get different results (inversion of chirality done, vs. fail) depending of the order in which the atoms are given in the SMARTS reaction string. Below a toy example: # 2 different ways to depict a