[EMAIL PROTECTED] wrote: > >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. > > > The more I think about it, the more I think we have to do whatever Daylight says we do. They must have thought about this. Do you want to ask them about isotopes? My understanding -- maybe a place to start -- is to ask if the following is correct:
[C] matches any isotope of carbon, explicitly indicated or not. [12C] matches only explicitly labeled carbon-12. Bob > > >>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 > > ------------------------------------------------------------------------- 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
