Whatever that is, Angel, I'm pretty sure that was never implemented.
Blue Obelisk group found it:
On Sat, Jan 19, 2013 at 12:46 PM, Nina Jeliazkova <[email protected]
> wrote:
> Egon,
>
> I'm not a pdb expert, but was intrigued and it turns out hex numbers
> are in this spec :
>
>
> https://www.schrodinger.com/AcrobatFile.php?type=supportdocs&type2=&ident=530
>
>
This is not a PDB spec (PDB=Protein Data Bank) but a proprietary document
by the Schroedinger Company. This is probably "nearly" PDB but with
proprietary extensions. The formal PDB spec
http://deposit.rcsb.org/adit/docs/pdb_atom_format.html describes these five
character as "Integer". I doubt very much whether RCSB would agree that
Schroedinger's document represented their spec.
<quote from="Peter Murray-Rust">
This proliferation of unauthorised mutant documents simply pollutes and
destroys the quality interchange of chemical information.It happened with
SMILES which is why community efforts, such as Open SMILES are important.
The only PDB spec we should use id RCSB's.
</quote>
Well, I heartily agree. This is a VERY SHORT SIGHTED idea. In the same file:
ATOM 19999 OH2 TIP3W2742 -7.467 -15.016 7.560 1.00 0.00
WT1 O
ATOM 20000 H1 TIP3W2742 -7.659 -14.310 8.177 1.00 0.00
WT1 H
ATOM 1ffff OH2 TIP3W7613 14.728 120.645 53.959 1.00 0.00
WT8 O
ATOM 20000 H1 TIP3W7613 15.610 120.717 54.253 1.00 0.00
WT8 H
...You've got to be kidding!
--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
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
------------------------------------------------------------------------------
Master Visual Studio, SharePoint, SQL, ASP.NET, C# 2012, HTML5, CSS,
MVC, Windows 8 Apps, JavaScript and much more. Keep your skills current
with LearnDevNow - 3,200 step-by-step video tutorials by Microsoft
MVPs and experts. SALE $99.99 this month only -- learn more at:
http://p.sf.net/sfu/learnmore_122912
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
