Ah sorry - when rereading this I realize it is the SSSR problem - sorry for being so slow :-( Actually - I have not seen anything for this myself - will have a look around ... Sorry Nik
On 1/21/13 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? > >Cheers, > >Paul. > > >[1] actually, all atoms but it is the norbornane atoms with which I >struggle. > > >-------------------------------------------------------------------------- >---- >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. SALE $99.99 this month only -- learn more at: >http://p.sf.net/sfu/learnmore_122412______________________________________ >_________ >Rdkit-discuss mailing list >Rdkit-discuss@lists.sourceforge.net >https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ 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. SALE $99.99 this month only -- learn more at: http://p.sf.net/sfu/learnmore_122412 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
