I've found that a source of molecules that I use now has some smiles that contain the * character, whereas earlier versions did not. This is now causing downstream problems. Whilst it would be pretty simple to check the smiles for * characters I think there should be a more general solution here that can detect other types of Markush feature that devious people might try to slip into a smiles string.
So I looked for some RDKit function that detects whether the molecule describes a discrete structure, but I couldn't find one. Obviously I don't want to reject structures with undefined stereochemistry but things like * and link atoms would be rejected. Is there anything I can use, or should I just grep the *s. Tim
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss