>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.
Ah, nice feature. Then one can build a dictionary of fragment<->bit mappings for a given input set along FP2 generation, including detection of ambiguous mappings. Still, with FP3 the pattern<->bit mapping is ex ante valid for any possible input set, if the substructure patterns are unambiguous and the substructure detection algorithm works perfectly. 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
