Check out my revision r4534 at http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/src/mcdlutil.cpp?view=log
"mcdlutil.cpp: Speed up structure layout in the general case, by carrying out systematic search on the inner N=10 rotbonds, and greedily searching the remainder. (The original code carried out systematic search on the 'first' N=20 rotbonds leaving the others unchanged.)" Naturally, for a very large number of rotbonds, the code will hit a wall. A better strategy might be to set a limit on the greedy search after an initial full greedy search. Any suggestions for improvements, or better still patches, would be appreciated. - Noel On 17 January 2012 17:41, Róbert Kiss <rk...@mcule.com> wrote: > Dear Developers, > > Is there any documentation available on the --gen2D option of babel? > It would be great to know more about how it works. We did some testing > and it works well in general. But with some rather complicated > molecules it really slows down. I was wondering if there are any > parameters that can control the time vs. quality of the 2D structures > it generates? > > Thanks! > Robert > > -- > > Robert Kiss > http://mcule.com > > ------------------------------------------------------------------------------ > Keep Your Developer Skills Current with LearnDevNow! > The most comprehensive online learning library for Microsoft developers > is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, > Metro Style Apps, more. Free future releases when you subscribe now! > http://p.sf.net/sfu/learndevnow-d2d > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-d2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
