On 08/04/2013 15:14, Kareem Khoury wrote: > is it possible with Babel to re-order an sdf file based off of a data field > > I have an sdf file with a docking score data filed. > > i was looking at the --sort command but as far as i can tell it only > sorts based off of descriptors.
You are right that --sort works only with descriptors. --filter works with descriptors and properties (from SD files), but could only select the molecules with the property within a specified range. Since at least one person would find it useful I maybe could extend --sort to use properties - but don't expect anything soon. Chris ------------------------------------------------------------------------------ Minimize network downtime and maximize team effectiveness. Reduce network management and security costs.Learn how to hire the most talented Cisco Certified professionals. Visit the Employer Resources Portal http://www.cisco.com/web/learning/employer_resources/index.html _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
