OK - this is better: Looking for the latest version? * Download
Jmol-14.14.1-binary.zip (69.7 MB)
<https://sourceforge.net/projects/jmol/files/latest/download?source=files> *
On Wed, Apr 19, 2017 at 11:35 PM, Robert Hanson <hans...@stolaf.edu> wrote:
> hmm. something is missing there. I had to delete that and will upload
> again.
>
> On Wed, Apr 19, 2017 at 11:28 PM, Robert Hanson <hans...@stolaf.edu>
> wrote:
>
>> Jmol.___JmolVersion="14.14.1" // released 4/19/17
>>
>> new feature: CALCULATE CHIRALITY {atom set}
>> -- starts with basic CIP Rule 1-2 determination of R/S and E/Z.
>> -- continues with Rules 3-5, which require full-molecule analysis.
>> -- work in progress:
>> -- Rules 1 and 2 complete
>> -- Rule 3 (E/Z) implemented
>> -- Rule 4 partially implemented
>> -- simple linear sequences of R/S ok
>> -- Rule 5 not implemented
>> -- caveates
>> -- no pseudochirality
>> -- not cyclitols
>> -- does not distinguish rings, so inserts "Z" into ring bonds
>> -- only validated on
>>
>> -- optionally limited to the given atom set (or the currently selected
>> atoms by default)
>>
>> new feature: set jmolInJSpecView
>> -- allows Jmol window to NOT be embedded in JSpecView when JSpecView is
>> opened in Jmol
>> -- default TRUE
>>
>> new feature: WRITE ISOSURFACE "t.pmesh"; WRITE ISOSURFACE "t.pmb"
>> -- creates ASCII (.pmesh) or binary (.pmb) file (a Jmol-specific file
>> format)
>> -- relatively compact format
>> -- can speed up loading of meshes and contours
>> -- for filled surfaces, use .jvxl instead
>> -- read back into Jmol using ISOSURFACE "t.pmesh"/"t.pmb"
>> -- note that binary files are NOT RECOMMENDED for JSmol because some
>> platforms cannot read them locally
>> -- example:
>>
>> load $methane
>> isosurface plane {0 0 0 1} map vdw contours 20
>> write ISOSURFACE contour.pmb
>> isosurface contour.pmb
>>
>>
>> bug fix: mesh capper producing gaps
>> bug fix: CIP chirality fixed for rule ordering; validated for IUPAC Rules
>> 1, 2, and 3 (though still some questions about Rule 3)
>> bug fix: print getProperty("cifinfo") without file name fails
>>
>>
>>
>>
>> --
>> Robert M. Hanson
>> Larson-Anderson Professor of Chemistry
>> St. Olaf College
>> Northfield, MN
>> http://www.stolaf.edu/people/hansonr
>>
>>
>> If nature does not answer first what we want,
>> it is better to take what answer we get.
>>
>> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>>
>>
>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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