Chemistry Development Kit Chemistry Development Kit is a Java classes for chemo- and bioinformatics.
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Chemistry Development Kit Description

Chemistry Development Kit is a Java classes for chemo- and bioinformatics. Chemistry Development Kit classes are Java utitility classes for ChemoInformatics and Computational chemistry, written in Java. They are developed constantly developed parallel to other projects that make use of them.They are a complete re-write of the CompChem classes that were the basis of JChemPaint, a Java Editor for 2D chemical structures, and of JMDraw, a Java package for the graphical layout of 2D chemical structures.The CDK project was started in September 2000 to replace the CompChem libraries used by JChemPaint, Jmol and SENECA. It no longer is in its initial stage, but is slowly getting a solid state.The people involved in setting up the project are Christoph Steinbeck then at the Chemoinformatics Group at the Max Planck Institute of Chemical Ecology in Jena, as well as Egon Willighagen from the University of Nijmegen, The Netherlands, who is also involved with JChemPaint and many other Java Chemoinformatics programs, and Dan Gezelter from Notre Dame University, South Bend, USA, the initiator of Jmol, a 3D viewer and analyzer for molecules .Now, the rewrite of these CompChem/CDK library classes do somehow effect all of our projects. All of our code relies to some extend on the so-called CompChem classes for computational chemistry.Christoph Steinbeck started this chemistry library when he started programming SENECA, a system for Computer Assisted Structure Elucidation. It turned out that some of the code had design flaws that prevented others, like the authors of (Jmol) to use it. Requirements: · Java 2 Standard Edition Runtime Environment What's New in This Release: · The formal charge of the IAtomcontainer is transfered to IMolecularFormula · Fixed bug 2787332 The old bond array in the gasteiger charge calculation was set to · Updated to fix bug 2788357 SMARTSQueryTool now catches TokenMgrError in the construc · Added new taglet to process cdk.githash tag and link Javadocs to sources in Git repo · Updated cdk.svnrev tags to cdk.githash tags · Bug_2787332. Added test for the Triclosan molecule (InChI=1S/C12H7Cl3O2/c13-7-1-3-11 · Removed obsolete renderer code: either use cdk-1.0.x or jchempaint-primary · Added test for bug 2786624 in the parser test suite · Added links to PMD pages · Added link to JUnit stats · Added list of classes in the module, with links to Nightly@Pele · Added set up for creating module HTML pages · Added set up for creating module HTML pages

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