CDK The Chemical Development Kit
Copyright 1997-2004 The CDK Development Team
License: LGPL, see doc/lgpl.license
You are currently reading the README file for the Chemistry Development Project (CDK).
This project is hosted under http://cdk.sourceforge.net
Please refer to these pages for updated information and the latest version of the CDK.
The CDK is an open-source library of algorithms for structural chemo- and bioinformatics, implemented in
the programming language Java(tm). The library is published under terms of the the
GNU Lesser General Public License. This has implications on what you can do with sources and
binaries of the CDK library. For details, please refer to the file LICENSE, which should have been
provided with this distribution.
PLEASE NOTE: This is a library of useful data structures and algorithms to manipulated them
from the area of structural chemo- and bioinformatics. As such, it is intended for the use by
programmers, who wish to save some effort by reusing code. It is not intended for the enduser.
If you consider yourself to be more like user, you might not find what you wanted.
Please refer to other projects like the JChemPaint project (http://jchempaint.sourceforge.net)
or the Jmol project (http://jmol.sourceforge.net) for programs that actually take advantage of the
Compiling and jar-ing the software is done with Jakarta's
cdk/$ ls build.xml
2.1 Applying patches
A list of available patches is given by the command
cdk/$ ant info
In brackets the names of the patches are given. To apply a patch when compiling, type:
cdk/$ ant -Ddo.lazy.creation=yes clean dist-all
3. Running tests
After you compiled the code, you can do "ant test" to run the test suite of non-interactive, automated
tests. You should see something like:
Tests run: 15, Failures: 0, Errors: 0, Time elapsed: 1.192 sec
There are also run interactive tests, like the Controller2DTest. In order to try them, you can edit the "run"
target in the build.xml file to look like this:
<target name="run" depends="dist">
<java classname="org.openscience.cdk.test.ControllerTest" fork="yes">
Then, a "ant run" should give you a window where you can add bonds to a given structure.
Currently, there are about 350 test, of which a large part tests the core classes,
of which 3 are known to fail. This is expected behaviour.