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, they don't count the number of R stereocenters and S stereocenters. They use "chiralCenterCount()", defined as " Calculates the number of tetrahedral stereogenic centers" ( https://forum.chemaxon.com/ftopic2417.html). If you use the OBStereoFacade, you should be able to count up the stereo centers. Hopefully this number is the same as you are expecting. Regards, Noel On Mon, 13 May 2019 at 02:03, Spencer Trinh <trinh.kc...@gmail.com> wrote: > Hi Openbabel developers, > > I am trying to reproduce the data from this paper: > https://www.ncbi.nlm.nih.gov/pubmed/25618349 > > They listed 20 chemical descriptors used for a pca analysis. I am having > trouble figuring out how they calculated the ring system count. Is there a > way to count the number of ring systems as opposed to standard rings? For > example, spiro rings are considered one instead of two, etc. I simply know > how to get ring count through: mol.OBMol.GetSSSR(). Also, I don't know how > to count the number of R stereocenters and S stereocenters. Is this > possible with Openbabel? I would assume so since it can do a lot of things. > Thank you. > > > > Best regards, > > > Spencer > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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