> I'm running about 1.2 million structures through the canonicalizer (it's > going to take a while even on 6 CPUs!). After about 50,000 structures, I > found just one error, which is quite remarkable.
I ran ~12 million from ZINC, NCI, and Drugbank through, and found ~900 errors, most in Kekulization > 99.99% roundtrip success rate. The rate seems to be higher from SD files than ZINC's SMILES, which is a little weird. But I'm going to work on some of the Kekule errors I'm seeing before we release 2.3.0. -Geoff ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
