The Chemistry Development Kit / News: Recent posts

JChemPaint 3.0.1 released

The JCP 3.0.1 release is available. This is a bugfix release for 3.0. Download at http://sourceforge.net/projects/cdk/files/ or have a look at the changelog at http://cdk.svn.sourceforge.net/viewvc/cdk/jchempaint/branches/3_0/changelog.txt?revision=15294 .

Posted by Stefan Kuhn 2010-01-13

JChemPaint 3.0 released

We have finished the JCP 3.0 release. This is a totally reworked design, offering a really user friendly interface. We have also done thorough testing and are confident this is a better and more stable release than ever. The applet is also signed so that it can do IO etc. and is smaller and faster than ever. Please find downloads at https://sourceforge.net/projects/cdk/files/ and a test page for the applet at http://www.ebi.ac.uk/steinbeck-srv/jchempaint-nightly/EditorApplet.html

Posted by Stefan Kuhn 2009-12-03

CDK 1.2.3 released

As reported on cdk-user:

Hi all,

as I write, CDK 1.2.3, also know as the 'Don't use this Renderer'
release is finally being uploaded to SourceForge... it fixes a few
things (see below), but most importantly, it removes a few Renderer
classes which should have been removed before the 1.2.0 release.

As you might know, the 2D renderer is undergoing a major rewrite which
is used in JChemPaint 3.0 (based on the JChemPaint 2.5 development
series) and Bioclipse 2.0.0. The code of this renderer is available at
[0] and will be rewritten as clean patches to the CDK 1.2.x branch
during this summer. Before that, it is a bit of a hassle to get things
going, but as the JChemPaint 2.5.x and Bioclipse 2.0 betas show, not
impossible.... read more

Posted by Egon Willighagen 2009-05-25

CDK 1.2.0 released

Posted by Egon Willighagen 2009-03-13

CDK 1.2 release candidate

Last week the a release candidate for CDK 1.2 was released:

http://chem-bla-ics.blogspot.com/2009/02/cdk-12-release-candidate.html

Posted by Egon Willighagen 2009-02-16

CDK 1.0.4 and 1.1.1 released

A bug fix release 1.0.4 and a second developers release 1.1.0 have recently been released. Get them from SourceForge.net.

Posted by Egon Willighagen 2008-10-30

CDK 1.2 branch created

Today a branch for the planned CDK 1.2 release later this year has been made in SVN.

Posted by Egon Willighagen 2008-09-04

CDK 1.0.2: second bug fix release

Second bug fix release for the CDK 1.0 branch. The SMARTS module was too unstable, while fixes required Java5 syntax. It was removed. Furthermore, several bug fixes have been applied.

Posted by Egon Willighagen 2008-03-02

CDK 1.0.1: bug fix release

CDK 1.0.1 was just release, consisting of mostly some bug fixes, but also Java 1.4.2 compile problem fixes and work on the SMARTS parser.

Posted by Egon Willighagen 2007-06-26

CDK 1.0 released

A milestone indeed.

Posted by Egon Willighagen 2007-04-22

The First CDK 1.0 Release Candidate

This release is the first release candidate for CDK 1.0 and improves performance, has a more consistent API, and fixes many bugs, partly found with the increased JUnit testing.

Posted by Egon Willighagen 2007-02-10

CDK News 3/2 is out

please find online the new issue of CDK News.

http://sf.net/project/showfiles.php?group_id=20024&package_id=124796

Posted by Egon Willighagen 2006-10-06

CDK Spring 2007 Workshop

At the end of January 2007 the CUBIC is organizing a CDK Workshop. It's a bit early for Spring, but that has its reasons :) Details can be found at:

http://almost.cubic.uni-koeln.de/cdk/cdk_top/events/early2007/

Posted by Egon Willighagen 2006-10-05

Bug Squash Party has started

The Bug Squash Party has started. Information about it can be found in the CDK wiki, though all who want to experience the BSP is encouraged to join the #cdk channel on the irc.freenode.net IRC network.

Posted by Egon Willighagen 2006-09-18

InChI support added

Sam Adams (Unilever Cambridge Center for Molecular Informatics) uploaded support code for accessing the C++ InChI library using JNI. His patch comes with Structure2InChI and InChI2Structure methods.

Posted by Egon Willighagen 2006-09-09

Nightly builds now from IU

Rajarshi Guha moved to Indiana University, and so did his Nightly build service. It is now available from:

http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/

Posted by Egon Willighagen 2006-07-30

CDK 20060714 has been released

Nothing more to say. Have fun!

Posted by Egon Willighagen 2006-07-14

CDK-based Bioclipse wins JAX audience award

The Bioclipse team is proud to announce the winning of the JAX conference audience award and the 3rd price of the JAX innovation award
(http://www.jax-award.com/). Ola Spjuth, Egon Willighagen and Christoph Steinbeck attended the ceremony in Wiesbaden, Germany, on 11.05.06 and were very excited to leave the place with not just one but two prices in hand.
Ola gave a great presentation and won the audience, while you, the developers of Bioclipse and its components made the other price possible.... read more

Posted by Christoph Steinbeck 2006-05-11

New download site for the chemical MIME packages

New releases of the chemical MIME packages can be downloaded from:

http://sourceforge.net/projects/chemical-mime/

Posted by Egon Willighagen 2006-05-09

Nightly builds available

Rajarshi Guha has set a nightly build service for the Chemistry Development Kit (CDK). The output is pretty, but information rich: it includes results for the JUnit test, DocCheck, and PMD. The compiled jar and the corresponding JavaDoc can be downloaded, offering a cutting edge distribution for users.

See: http://blue.chem.psu.edu/~rajarshi/code/java/nightly/

Posted by Egon Willighagen 2006-05-01

International Conference on Chemoinformatics in Pune, India

National Chemical Laboratory Pune, India, is planning a two-day International Conference on Cheminformatics during 7-8 August 2006.Scientists from Germany, UK, USA, etc. along with Indian scientists are participating in this meeting. The conference will bring together more than 100 participants for this scholarly event focusing on the application of cheminformatics in medicinal chemistry, material science, structure elucidation and structure activity/property/toxicity relationship studies, high performance computing, chemical data mining etc., Other participants would present oral and poster presentations of their work. More information can be found at http://moltable.ncl.res.in/icci/

Posted by Christoph Steinbeck 2006-04-17

Google map with CDK events

A Google map based event calender has been setup at

http://cdk.sourceforge.net/maps/events/

Please send your contributions, going back to about half a year ago. All
events where CDK developers can be met, or where work is presented which uses
the CDK, then sent the details to this list. I need this info:

Event title, dates, place, URL, longitude and latitude (important!) of location, and the names of the relevant participants.

Posted by Egon Willighagen 2006-04-15

CDK News 3/1 is out

please find online the new issue of CDK News.

http://sf.net/project/showfiles.php?group_id=20024&package_id=124796

The content:

  • Development Tools. 2. Java Documentation
  • iBabel
  • Validation of the CDK Surface Area Routine
  • Improving the CDK implementation of the XlogP Descriptor
  • A Protocol for Descriptor QA
  • QA of the XlogP Descriptor
  • An Applet Release of JChemPaint

And the usual FAQ and Literature.

Posted by Egon Willighagen 2006-04-03

New CDK-Taverna extension released

On the download page a new CDK-Taverna distrib can be downloaded.

Posted by Egon Willighagen 2006-03-28

New stable JChemPaint series out

The recent releases of JChemPaint 2.2.0 and 2.2.1 are the result of a long series of 2.1.x releases. The release also contains a tested and well working version of the applet as a binary distribution. The future of the JChemPaint application is unsure, as it might be replaced by Bioclipse; the applet, of course, will be further developed.

Posted by Egon Willighagen 2006-03-18