[EMAIL PROTECTED] wrote: > De: Bob Hanson <[EMAIL PROTECTED]> > > >> 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: >> > > I will check their website and their "specification" to see if they have > answered this situation. > > > >> [C] matches any isotope of carbon, explicitly indicated or not. >> > > For this one above, I am 100% sure, [C] means any isotope. > > > >> [12C] matches only explicitly labeled carbon-12. >> > > This one is the problem and I am not sure we will have an answer. >
I have browsed daylight website, and I think that they have never thought of using things like [12C] on molecule with unspecified isotope numbers. I believe they designed this for use case where the search pattern is not more defined than the molecule. BTW, some time in the future, we should work on replacing the SmilesParser by a SmartsParser (or add a SmartsParser) Smiles is not really designed for pattern matching, it's rather Smarts, but Smarts is a lot more complex to parse and then do the pattern matching. I think doing the pattern matching with SMARTS would need a good deal of work 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
