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
