Same molecule gives same fingerprint. Look at the output of -xs for just that molecule (see "obabel -Hfpt" for details) and it may become clear.
- Noel On 11 June 2015 at 10:20, <kw...@alum.imr.ac.cn> wrote: > > Dear all, > > I want to ask a question about the path-based fingerprint FP2 in OpenBabel. > > Provided that I have two structure datasets (e.g. DATASET-1 and DATASET-2), > the two datasets have one common structure (e.g. molecule A) but the others > are different. I create fingerprint FP2 on the two datasets respectively > (e.g. named FP-SET-1 and FP-SET-2, respectively). What I want to ask is > does the molecule A has the same fingerprint in FP-SET-1 and FP-SET-2 ? > > It seems the molecule A do have the same fingerprint in FP-SET-1 and > FP-SET-2. > But why ? > > According to the document, FP2 enumerates all the possible path in the > structure dataset up to 7 atoms. So I think the enumerated paths (the amount > and the order of enumerated paths) in the two datasets are different, and > thus after the mapping with hash function the fingerprint of molecule A > should > be different in FP-SET-1 and FP-SET-2. > > Does my understanding above is right ? > Or, is there some special methods which gaurantees the paths enumerated > in molecule A are mapped to the constant position in the fingerprint when > generating fingerprint from the two dataset ? > > Thank you for your time to reading this email ! > Any information is appreciated. > > Kai Wang > > > > > > ------------------------------------------------------------------------------ > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
