[Joelib-help] CML2 and (solved?) AtomTyperProblem

[Joerg K. W. <we...@in...>]

Hi Geoff,

I've used Egon's code to establish CML2 support for JOELib. (Thank's 
again !!!). This includes full stereochemistry support, also for MDL SD 
were the missing lines were added to the writer (see attachments)!
pipe: original.sdf -> test.cml -> test.sdf

As already discussed, this can be a step to 'reproducible' 
conversion/descriptorCalculation results.

CML (metainformations) and SDF (comment) contains now both the ID for 
the used chemistry kernel (expert systems).
This number is the hash code for all hard- and soft-coded expert system 
informations.
I've modified the JOEGlobalDataBase and all text file definitions. They 
contain now all CVS tags:

VENDOR:          http://joelib.sf.net
RELEASE_VERSION: $Revision: 1.4 $
RELEASE_DATE:    $Date: 2004/03/15 13:33:42 $

So this is not platform independant, BUT if we can find a way to assign 
the same vendor, version and date tag (independent standard organization 
or just a combined standard web page for JOELib/OpenBabel!!!) we can get 
the same hash codes !
BTW, the hash code uses the standard hash code calculation for string in 
Java.

So descriptors contain now also a reference to the used kernel, e.g.:

<cml:scalar dataType="xsd:integer" dictRef="joelib:kernel:715333816" 
title="Number_of_HBD_2">0</cml:scalar>

Peter, is this now correct ?

I will release a new JOELib version the next hours, then i'm going home, 
i'm sick.

Kind regards, Joerg
-- 
Dipl. Chem. Joerg K. Wegner
Center of Bioinformatics Tuebingen (ZBIT)
Department of Computer Architecture
Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany
Phone: (+49/0) 7071 29 78970
Fax: (+49/0) 7071 29 5091
E-Mail: mailto:we...@in...
WWW:    http://www-ra.informatik.uni-tuebingen.de
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