I’m testing some old chirality assignment code (using the Cahn-Ingold-Prelog rules). It would be really useful if there was a data set of test cases with known chirality, ranging from the simple (amino acids) right up to the really nasty ones. Does anyone out these have such a thing? It’s mind-bendingly tedious drawing in and assigning test cases by hand...
Dr Mark Mackey
Cresset BioMolecular Discovery Ltd