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
