Hi Spencer,
To count the number of ring systems, simply find a ring atom that you have
not yet visited (OBAtom.IsInRing()) and floodfill through all of the
adjacent ring atoms via bonds that are in a ring. That's ring system 1.
Repeat to find additional ring systems.
In the reference you point to
Hi Noel,
Thanks for response. The paper didn't really mention the R/S configuration
but their supplemental had it. Here is the first two rows of their
supplemental dataset.
CID SMILES MW N O XLogP HBD HBA RotB tPSA nStereo R S
Lipitor 60823 CC(C)C1=C(C(=C(N1CC[C@H](C[C@H
](CC(=O)O)O)O)C2=CC=C(C=
