On Wed, Sep 30, 2009 at 3:47 PM, Noel O'Boyle <baoille...@gmail.com> wrote: > A correction; it's not that it misses the initial conformation. It's > that it doesn't include a torsion angle of 0. Which I think is > definitely a bug.
yes, that would definitely be a bug. Can you fix this? > 2009/9/30 Noel O'Boyle <baoille...@gmail.com>: >> The systematic rotor search misses the initial conformation (e.g. >> generates 11 conformers if a single rotor). I can fix this, but I just >> want to doublecheck - this is a bug, right? >> >> - Noel >> > > ------------------------------------------------------------------------------ > Come build with us! The BlackBerry® Developer Conference in SF, CA > is the only developer event you need to attend this year. Jumpstart your > developing skills, take BlackBerry mobile applications to market and stay > ahead of the curve. Join us from November 9-12, 2009. Register now! > http://p.sf.net/sfu/devconf > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Come build with us! The BlackBerry® Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9-12, 2009. Register now! http://p.sf.net/sfu/devconf _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
