On 02/08/2010 18:49, Liu, Pu [PRDUS] wrote: > Dear All, > > Is there any reference for the generation of type 2 (path-based) > fingerprint in OpenBabel? Could you please tell me the proper way of > citing OpenBabel?
Sorry for the late reply. There is no reference or documentation for FP2 fingerprint other than what is in the code. It is similar in principle to the Daylight fingerprint, indexes fragments up to 7 atoms, excluding some single atom fragments, and whether they are rings. It is sensitive to the bond aromaticity and order, but only the atomic number of atoms. It is hashed into 1021 bits but is output at 1024 bits. There are some older conference presentations but the best reference currently is http://sourceforge.net/projects/openbabel/ Chris ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
