You may wish to check out the literature on reduced graphs, which amounts to the same thing via a different route.
On 15 May 2015 at 23:01, rikb <rbe...@ucsd.edu> wrote: > wow, thanks very much Andrew! i had seen your words from 2008, "Most people > these days deal with Intel processors and don't have to worry about > different endian machines." > <http://www.dalkescientific.com/writings/diary/archive/2008/06/27/generating_fingerprints_with_openbabel.html> > and totally ignored this factor! > > i think i prefer your first solution: > >>>> bits2 = ''.join([format(num,'032b')[::-1] for num in fp.fp]) > > but this is also an elegant hack: > >>>> byte_fp = struct.pack("<" + "I"*32, *fp.fp) >>>> T = {chr(i): format(i, "08b")[::-1] for i in range(256)} >>>> bits1 == "".join(T[byte] for byte in byte_fp) > > let me tell you the question driving my interest, and you can perhaps keep > me on the right path: i want to consider breaking ligands with respect to > particular bonds into fragments, ala RECAP. then, i am exploring functions > of ligands' FRAGMENT similarities relative to the similarities between the > ligands directly. perhaps there has been prior work on this issue? > > eg, if i have two fragments and they generate fingerprints `fp1` and `fp2`, > i will compute Tanimoto similarity ala: `tsim = fp1 | fp2` . and then > compare this over various "neighborhoods" near the broken bond in the > original ligands. > > i believe your answer implies that the bit strings provided by fp.bits are > the 'correct' natural ordering of bits to explore this? > > thanks again, Rik > > > > > > -- > View this message in context: > http://forums.openbabel.org/pybel-calcfp-mismatch-tp4658567p4658577.html > Sent from the General discussion mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > One dashboard for servers and applications across Physical-Virtual-Cloud > Widest out-of-the-box monitoring support with 50+ applications > Performance metrics, stats and reports that give you Actionable Insights > Deep dive visibility with transaction tracing using APM Insight. > http://ad.doubleclick.net/ddm/clk/290420510;117567292;y > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
