> I ran into problems loading the NCI data set at 260,000 > compounds. I worked with TJ to try and track down the problem. > It's in the Python or OpenBabel levels. I have a reproducible
You don't mention what version of OB you're using, but imply it's not the latest development code. I'd highly suggest using SVN trunk. It has completely improved stereochemistry handling, and I've run it through ZINC and the older NCI database and fixed a variety of crashes and exposed during fragment generation. I'll give this newer NCI database a try tomorrow when I get to my office. Obviously, if I turn up memory corruption, I'll fix that. -Geoff ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
