Just a small comment... Since Open Babel 2.3.0, it is possible to describe each of the set bits using the "s" output option, e.g.
C:\Users\Noel>obabel -:"CCC(=O)Cl" -ofpt -xs > 0 6 1 6 <670> 0 6 1 6 1 6 <260> 0 8 2 6 <623> 0 8 2 6 1 6 <329> 0 8 2 6 1 6 1 6 <652> 0 17 <17> 0 17 1 6 <328> 0 17 1 6 1 6 <219> 0 17 1 6 1 6 1 6 <1009> 0 17 1 6 2 8 <329> 1 molecule converted e.g. the first bit described, at 670, is a linear fragment (0) consisting of a carbon (6) connected by a single bond (1) to another carbon (6). I should really write this up for the docs... - Noel On 26 January 2011 07:22, Ernst-Georg Schmid <ernst-georg.sch...@bayer.com> wrote: > Hi, > > FP2 is a Daylight type fingerprint. See 6.1.2 of > http://www.daylight.com/dayhtml/doc/theory/theory.finger.html for an > explanation. > > FP2 generates fragments up to 7 bonds length or shorter if a ring is > encountered. The fragments are then hashed to the first 1021 bits of the 1024 > bit space FP2 uses by default. So every bit corresponds to the presence of > one or more (if hash collision occurs) fragments, but you cannot map a > specific bit back to a specific fragment. If you need that, a substructure > pattern based fingerprint like FP3 is the obvious choice. > > See 6.3 of http://www.daylight.com/dayhtml/doc/theory/theory.finger.html for > an explanation how similarity can be calculated from fingerprints. > > Best regards, > > Ergo > > > ------------------------------------------------------------------------------ > Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)! > Finally, a world-class log management solution at an even better price-free! > Download using promo code Free_Logger_4_Dev2Dev. Offer expires > February 28th, so secure your free ArcSight Logger TODAY! > http://p.sf.net/sfu/arcsight-sfd2d > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)! Finally, a world-class log management solution at an even better price-free! Download using promo code Free_Logger_4_Dev2Dev. Offer expires February 28th, so secure your free ArcSight Logger TODAY! http://p.sf.net/sfu/arcsight-sfd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
