But the terminal output geometry from obminimize is always in PDB format, isn't it?!
> From: Geoffrey Hutchison <...> > To: Manuel Hechinger <...> >> I am struggling with the geometry optimization routine "obminimize" >> within Open Babel. It works perfectly, but I wonder how I can put >> the resulting structure back into a *.mol2 file, since the result >> only appears in the command window. > > You can redirect output to the terminal, e.g.: > > obminimize ... >out.mol2 -- Zoltan (Zoli) A. Fekete ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) 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/devconference _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
