Hi all,
a new JOELib release with new features is available !
!!! This is developer release, because there are no standard
applications available for using the new features !!! And i will be
happy to arrange duties for such applications, but have no time to
implement them.
Here is the Change Log:
------------------------------------
- interface to the Weka data mining library
(http://www.cs.waikato.ac.nz/ml/weka/)
- JavaNativeInterface (JNI) to (Lib)Ghemical for calculating Molecular
Mechanics (MM) and rotate bonds
(http://bioinformatics.org/project/?group_id=41).
- fragmentation methods for molecules
- generation method for molecules using a scaffold and R-groups
- JDBC data base interface
- bug fixes:
--- corrected ant build file for missing CDK libraries
which is also available under:
https://sourceforge.net/project/shownotes.php?group_id=39708&release_id=172841
Be aware that the LibGhemical connection works *ONLY* under
Cygwin/Windows and Linux/IBM-JRE-1.4
... this interface is still beta and depends on a bug free JDK/JRE (so
Linux SUN-JRE will definitely not work and the Windows version could be
much more stable ... in my opinion ... unfortunately the Windows-IBM-JRE
is only 1.3 and not 1.4 which will be required here).
... feel free to modify the interface for your requirements
... i'm still interested in a method for calculateing molecular surfaces
(using Ghemical) and would be happy about some helping hands
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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