Dear all, it looks like a simple/stupid question... but I haven't found (or overlooked) an example the RDKit cookbook.
What is the intended (and most efficient) way in RDKit to search for identity, i.e. exact match? I asked this question already here: https://stackoverflow.com/questions/60211666/rdkit-how-to-check-molecules-for-exact-match and got some answers, but maybe from the RDKit mailing-list audience there might be other (more efficient) solutions? Assumption: SMILES A and SMILES B. Approach 1: If A is a substructure of B and B is a substructure of A then the structures are identical. Approach 2: Create Canonical SMILES of A and B and do a string comparison. Approach 3: (not sure whether this will work) Creating InChI of A and B. Would a simple string comparison work here as well? So, if I have a given list of structures, I could once generate a Canonical SMILES list (or maybe InChI list?) and do a simple string comparison. Would this be the most efficient way to check if a certain structure is in the list? Thank you for any comments, hints, suggestions. Theo. _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
