CDK-Taverna Changelog

163 LocalWorker processors

192 Unit-Test
8 Errors
7 Failures
(8 Errors and 4 failures belongs to the “old” weka worker. These will no longer be supported and be replaced by new ones for the next release)

* Release CDK-Taverna version 0.5.1
* This is more or less a bug fix release which include some more worker
* Add worker to analyse ART2A classification results
* Solve some bugs of the ART2A classification
* Add the SimpleKMeans and EM cluster worker from WEKE (There are several other “old” weka worker inside cdk-taverna. But I do not understand them. So I will not support them anymore. They will probably be remove for the next release)
* Remove JChemPaint worker because it is not supported from the current cdk trunk version.
* Switch to the cdk trunk version form 20080826 r12084

* Release CDK-Taverna version 0.5.0
* Add database worker to connect to postgres databases which uses the PGChem::Tigress cartridge
* Add an implementation of the ART2A algorithm for clustering
* Add iterative file reader and writer
* Switch to the cdk trunk version form 20080530 r11215

* Release CDK-Taverna version 0.4.0
* All workers are in one folder which have subfolders to structure the worker
* Add more file chooser to differen file reader
* Add more weka worker with gui elements
* Switch to the current CDK V1.0.1 release
* Update different worker like the reaction enumerator and other
* Remove some nasty bugs

* Release CDK-Taverna version 0.3.1
* Add JChemPaint as a local worker
* Add a File Reader which uses the reader factory and has as UI a file chooser
* Add the weka library and some processors for it, still in an early experimental stage
* Switch to the current CDK release 1.0

* Remove all API Consumer and create Local worker instead
* Release CDK-Taverna version 0.3.0

* Major Change of the build system to Maven
* So some old feature are currently missing or commented out

* Integrate the current cdk.jar
* Update to the taverna version 1.4
* Added all new QSAR descriptors, integrate the QSAR bond package
* Integrate a linear regression model -> uses a connection to ‘R’ via the JRI

* Added all available Atomic QSAR – Descriptors of the cdk
* Added all available Molecular QSAR – Descriptors of the cdk
* Changes the package structure to get it consitent

* Changes the QSAR Descriptors to local worker
* Added Junit tests for the apiconsumer and local worker
* Added a Detect Hueckel Aromaticity local worker
* Added a FileWriter local worker which output a cml file
* Added a smiles generator
* Added a CloneCMLChemfile local worker

* Pass around CMLChemFile instead of a CML string
* Removed old workflow examples

* Added a build.xml to be able to create a distributable jar
* Renamed APIConsumer XML and include it in the jar so that
Taverna picks it up automatically

* Added a number of QSAR descriptors as separate processors
* Added two filters: has3DCoordinates and has2DCoordinates
* Relicensed rest of the code to LGPL

* Relicensed most of the code to LGPL as requested
* Added a processors: RuleOfFiveFilter, FingerPrinter,

* added a LocalWorker for perceiving MM2 atom types

* added new processors:
– reading of SMILES files
– building of 3D models using MM2 and MMFF94 force fields
– adding explicit hydrogens
* added two new example workflows, including one that uses
WWMM web services

* refactored to pass CML strings between processors


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