Rich--although its 3d capabilities are not as good as jmol, marvin sketch
can do r/s assignment in 2d or 3d mol files. If that's all you're after,
check out marvin sketch.
http://chemaxon.com/marvin
Cheers, Mike
On Jul 31, 2011 1:04 PM, "Richard Ball" <[email protected]> wrote:
>
> 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
>
>
>
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