On 11/11/2012 04:01, Sarah Rodriguez wrote: > Hello, > I am wondering if I have 2 large databases that I want to compare the > structures in, would I be able to do this in babel?
It depends what you mean by databases and compare. OpenBabel can find duplicate molecules (i.e. with the same structure) in its input files, which can be of different formats. See http://openbabel.org/docs/current/Command-line_tools/babel.html#remove-duplicate-molecules So: obabel dataset1.xxx dataset2.yyy -O uniquemols.zzz --unique would report duplicate structures and put the non-duplicated ones in uniquemols.zzz (.xxx, .yyy and .zzz are any multi-molecule fileformats). Or what other type of comparison do you need? 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_nov _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
