De: Bob Hanson <[EMAIL PROTECTED]> >OK. Sounds like I've done a couple things that went over the line there. >I hope you aren't too upset.
No, don't worry. >Let's see what people think about the "XYZI" business without committing >ourselves either way there. Agreed. >The natural/unnatural business into SmilesParser was just for speed. I >can take that out and just leave it as part of JmolConstants. I did this >because you suggested I generalize that check. I suggested to generalize to deal with situations when the isotope number is specified in the SMILES string *and* in the molecule. I never thought about the situation where the molecule doesn't specify isotope number but the SMILES string do. I don't know what is the best in this situation (my preference to 1): 1. considering that unspecified isotope matches all isotopes in Smiles 2. considering that unspecified isotope matches no isotopes in Smiles 3. considering that unspecified isotope matches only "natural" isotope in Smiles. But to have a coherent behaviour, we need to define all "natural" isotopes. > >So OK if I leave the check in, as it was for hydrogen, but generalized, >but not part of SmilesParser? You can modify the PatternMatcher to deal with natural/unnatural isotopes, but I think that this notion should not be in the SmilesParser. The SmilesParser should just parse Smiles strings without interpreting them more than the specification of the Smiles format. Nico ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
