I am trying to find chiral centers of molecules in QM9 dataset. Browsing their SMILES representation, I noticed SMILES yield using
@@, but it seems that some of these molecules have alternative representations. For instance, both 'Cc1ccoc1C(C)O' and 'CC@Hc1c(C)cco1' represent the same molecule, but of course the latter one outputs the chiral center:
while only the former is available in the dataset. I found this at https://github.com/chemspacelab/qm9-C7O2H10. Does anyone know if this can be generalized to all the molecules in the QM9 dataset? Thanks!