On 28/02/2013 07:48, Оги Боги wrote: > Thank you guys for your answer. I tried what you said but the output is > not a sdf file. How to format it in order to obtain normal sdf file?
An alternative way of accessing the same functionality is to use the --minimize op with obabel, which provides more flexibility in the input and output. So, for instance, obabel orig.sdf -O result.sdf --minimize -f1 -l2 will optimize the first two molecules in orig.sdf and output to result.sdf. Type obabel -L minimize for more details. Chris ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_feb _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
