Dear Noel, It's really kind of you to explain that which clears a big doubt of me.
Regards, Kai Wang 在 2015-06-14 00:59:10，"Noel O'Boyle" <baoille...@gmail.com> 写道： >Yes - there is a hash function that does exactly that. You'd have to >look at the code to find the details though. > >On 13 June 2015 at 00:59, kwang <kw...@alum.imr.ac.cn> wrote: >> 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
