On 22 September 2010 14:33, Tim Vandermeersch <tim.vandermeer...@gmail.com> wrote: > > The automorphism based version was not usable for general use since > there were memory issues. The automorphism search is actually memory > efficient but simply storing all automorphisms for many cases can > require GBs of memory. As a result, the automorphisms are not used for > anything right now.
I don't know if it's too late for this, but you know what would be nice, is either to get back the automorphisms one-by-one (e.g. using Next()) or be able to specify a maximum number of them (e.g. FindAutomorphisms(cutoff=1000)). I'm using this code for RMSD calculation and my computer explodes when it comes to certain molecules. - Noel ------------------------------------------------------------------------------ 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
