On 14/02/2013 08:49, Saulė G. wrote: > Dear Sir or Madam, > I am using your products for a fast search of molecule in > DB//Crystallography Open Database ( http://www.crystallography.net/ ) . > I am using fingerprints and i really need to know > what means each bit. Is this information anywhere or could you tell me this?
For the default FP2 fingerprint try obabel -L fpt or obabel -L FP2 Be aware that a bit may map to more than one structure. For FP4 the structure keys are listed in data/SMARTS_InteLigand.txt Chris ------------------------------------------------------------------------------ Free Next-Gen Firewall Hardware Offer Buy your Sophos next-gen firewall before the end March 2013 and get the hardware for free! Learn more. http://p.sf.net/sfu/sophos-d2d-feb _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
