Dear Giovanni, thank you for your explanations and advice. So, I just wanted to exclude that I maybe missed a very basic function of checking identity.
You are suggesting using InChI-Keys (with the very low probability having the same InChI-key for different molecules). Then, what would be the disadvantage of using InChI strings instead of InChI-keys? Computation time & power? The reponse I got from StackOverflow was that the substructure approach was a little faster than the Canonical SMILES approach. I would assume that a simple string comparison within a fixed set of structures is much faster than calculating the Canonical SMILES again and again for each search. So, I will check the InChI approach and compare it with the other approaches. Thanks, Theo. _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
