On 10/12/2012 21:50, Sarah Rodriguez wrote: > Many thanks for the openbabel snapshot. I have now installed it. > Regarding my original question of how I might output the duplicated > molecules into a file, could you tell me what command i need to use or > how to modify the --unique command in order to do this?
obabel dataset1.xxx dataset2.yyy -O dupmols.zzz --unique ~ where xxx yyy zzz are extensions known to OB. There can be one or more dataset files. In general, use something like obabel -L unique to see a description of an op, format, fingerprint type, descriptor etc. Chris ------------------------------------------------------------------------------ LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial Remotely access PCs and mobile devices and provide instant support Improve your efficiency, and focus on delivering more value-add services Discover what IT Professionals Know. Rescue delivers http://p.sf.net/sfu/logmein_12329d2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
