On 28/09/2010 13:27, nilesh_tawari wrote: > > I want to know how to get various binary fingerprints for all molecules in > sdf file using Open Babel.
From the commandline (or the equivalent in the GUI) babel infile.sdf outfile.fpt -xh -xf FP2 This provides fingerprints for all the molecules in hexadecimal, with some extra information. In v2.3.0 (about to be released) -xo option will output just the fingerprint. The fingerprint types that are available are FP2 (fragment based), FP4 and MACCS (structure keys). Get more information from babel -L fpt or the plugin menu in the GUI. If you need the fingerprints in binary, look at FastSearch format. Chris ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
