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. Best Regards, -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
