Chemistry Development Kit iconChemistry Development Kit 1.4.19 / 1.5.5

An Open Source project that provides 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

last updated on:
January 29th, 2014, 9:50 GMT
price:
FREE!
developed by:
The CDK Project
license type:
LGPL (GNU Lesser General Public License) 
category:
ROOT \ Science and Engineering \ Chemistry

FREE!

In a hurry? Add it to your Download Basket!

user rating 21

UNRATED
3.2/5
 

0/5

3 Screenshots
Chemistry Development KitChemistry Development KitChemistry Development Kit
What's New in version 1.2.3
  • 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
read full changelog

Add your review!

SUBMIT