On Jul 31, 2011, at 7:11 AM, Egon Willighagen wrote: > Hi all, > > On Sun, Jul 31, 2011 at 2:12 AM, Robert Hanson <[email protected]> wrote: >> On Sat, Jul 30, 2011 at 3:42 PM, Richard Ball <[email protected]> wrote: >> Egon, what do you recommend? > [snip]
> That said, other Open Source software that implements (part of) the > rules include OpenBabel and OPSIN. With the CDK and the online > resolver, we have a few tools to compare against each other. I had a look at OpenBabel and as far as I can tell the only tool there is obchiral which just identifies if an atom is chiral, it doesn't determine what the configuration label is. > > I would advice against trying to implement these rules, particularly > because they are mostly needed for coming up with IUPAC names, which > Jmol does not do anyway. I have no interest in the IUPAC name but, whether a center is R or S makes a big difference in synthetic chemistry route definition let alone the 3D structure consequences for conformation. I agree that developing this ability for Jmol is too big of a task for Bob (or any of the others interested in Jmol development). I was just hoping that someone in this community knew of a tool that did a good job on any arbitrarily complex molecule. Rich ------------------------------------------------------------------------------ Got Input? Slashdot Needs You. Take our quick survey online. Come on, we don't ask for help often. Plus, you'll get a chance to win $100 to spend on ThinkGeek. http://p.sf.net/sfu/slashdot-survey _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
