Re: [Rdkit-discuss] Non-redundant database of molecules (Wandr?)

If you do nothing else (on purpose), SMILES *calculated* by RDKit from any input are canonical per se (BUT that is only true if you compare it to other SMILES also calculated by RDKit, you can not compare SMILES between software packages even if they canonical in the domain of each of the software

Re: [Rdkit-discuss] Non-redundant database of molecules (Wandr?)

Why don't use the InChI function on RDKit? Canonical SMILES cannot be generated by RDKit, correct? -- Wandré Nunes de Pinho Veloso Professor Assistente - Unifei - Campus Avançado de Itabira-MG Doutorando em Bioinformática - Universidade Federal de Minas Gerais - UFMG Pesquisador do INSILICO - Grup

Re: [Rdkit-discuss] Non-redundant database of molecules (Wandr?)

Hi, I’d use a text based version of the structure InChiKey or canonical SMILES it then becomes a easy task to do the comparison in Python I wrote a script to do this in Vortex but it should be easy to modify. https://www.macinchem.org/reviews/vortex/tut28/scripting_vortex28.php