Dear Noel, Thank you for your confirm on my question.
Just for curiosity, may I ask is there some special hash function which guarantees the same fragment be mapped to the same bit position in the fingerprint in OpenBabel ? Thank you in advanced ! Regards, Kai Wang 在 2015-06-12 19:58:59，"Noel O'Boyle" <baoille...@gmail.com> 写道： >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
