On Wed, Apr 4, 2012 at 11:32 AM, Greg Landrum <[email protected]> wrote: > Dear Jean-Marc, > > On Tue, Apr 3, 2012 at 10:41 PM, JEAN-MARC NUZILLARD > <[email protected]> wrote: >> >> I have generated 265 isomers of zadirachtin, a natural product. >> When I tried to use RDKit for the creation of 2D depictions, >> one of the structures failed to be read. >> The corresponding SD file with the only problematic structure is attached. >> I generated a depiction by myself that is also attached (as a postscript >> file). > > It seems to be a bug in the ring-finding code. The algorithm expects > to be able to find 8 rings, but it can actually only find 7. > > I will try and track this down over the next few days and let you know > when I've found it.
I managed to find and fix this over the weekend. The fix is now checked in and will be in the next release (coming this week). Thanks for the bug report! -greg ------------------------------------------------------------------------------ Better than sec? Nothing is better than sec when it comes to monitoring Big Data applications. Try Boundary one-second resolution app monitoring today. Free. http://p.sf.net/sfu/Boundary-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
