On 11 April 2017 at 08:37, John Mayfield <john.wilkinson...@gmail.com> wrote: > > On 11 April 2017 at 04:37, Robert Hanson <hans...@stolaf.edu> wrote: >>> >>> 2) What did you get for the other test case, that one checks you have the >>> ordering ranking for atomic masses. >>>> >>>> CC[C@@](CO)([H])[14CH2]C >> >> >> R. > > > There you go, that should also be S, ordering is: *CO, *[14CH2]C, *CC, *[H] > https://nextmovesoftware.com/blog/2015/01/21/r-or-s-lets-vote/. > >> Q: Is there software that does a nice job with producing digraphs from >> SMILES? >
> >> Q: Doesn't this argue against the "Why bother doing this -- it's been done >> seven times already" argument? Which one is IUPAC-2013-standard? > > > It wasn't me who said that, Nor did I - "I've no problem anyone reimplementing anything for fun or profit, but I have to disagree with the suggestion that having an N'th implementation of the same algorithm is progress, or good for this community." No need to get annoyed, Bob - I've said the same to John. And probably worse. But I think you're playing devil's advocate a bit here, or maybe I didn't put it very tactfully. I think we can all agree that the development of a shared resource in this area (in whatever form) would be valuable, and hopefully John's talk (and perhaps your implementation too) will be the first steps in this direction. ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
