Hi Paul, On Mon, Jan 21, 2013 at 4:13 PM, Paul Emsley <pems...@mrc-lmb.cam.ac.uk> wrote: > > I am making heavy weather of the following problem - and am wondering if I > am missing something (such as a useful RDKit function). > > I am working on this beasty (as an example): > > http://www.rcsb.org/pdb/ligand/ligandsummary.do?hetId=0CP > > COc1ccc(cc1O[C@H]1C[C@@H]2CC[C@H]1C2)C1CNC(=O)NC1 > > which has a norbornane substituent. I am trying to prepare input for a > downstream program that needs to know if the norbornane atoms are in a > 6-membered ring [1]. RingInfo gives me the 2 5-membered rings. I am > strugging to make use of that information to find 6-membered rings. I have > been using makeRingNeighborMap() and pickFusedRings(). Am I missing an > RDKit function that finds all rings?
There's not currently any RDKit functionality which finds all rings. It wouldn't be terribly difficult to add, but it could return a huge number of rings (imagine the results for C60). Another option would be to add a function bool atomIsInAnyRingOfSize(const Atom *at,unsigned int size) that does the check on demand. This one isn't that tough to add either and it would be no problem to get it in for the next release. -greg ------------------------------------------------------------------------------ Master Visual Studio, SharePoint, SQL, ASP.NET, C# 2012, HTML5, CSS, MVC, Windows 8 Apps, JavaScript and much more. Keep your skills current with LearnDevNow - 3,200 step-by-step video tutorials by Microsoft MVPs and experts. ON SALE this month only -- learn more at: http://p.sf.net/sfu/learnnow-d2d _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
