Saturday, May 11, 2013

CDK 1.4.18: the changes, the authors, and the reviewers

The development of CDK 1.4 is really slowing down, and the CDK 1.5.2 release by John shows how far the development in the master branch has picked up. (BTW, you do know Planet CDK, right? The perfect way to keep up with CDK development!)

This patch does not have a killer fix, but some things of interest. One patch updated the InChI to structure algorithm to also set atomic numbers for atoms, a patch that ensures the "C" and "C" are isomorphic (one of this use cases for which the algorithm was never written to work), hydrogen isotope reading from MDL molfiles, and passing of uncertain double bond stereochemistry to the InChI generator.

In all cases, users of CDK 1.4.x versions are recommended to upgrade to this latest stable version.

The changes
  • Added a missing dependency 6ee0f0a
  • setting unspecified bonds when generating and InChI 631281a
  • unit test for bug1295 724366e
  • Bumped the copyright year to 2013 22ff5a9
  • Unit test to verify that wedge bond information is properly read ea8a316
  • Unit tests for the expected behavior of bug #1294 c3a6452
  • Removed redundant import (not found in class path) bfb2b1b
  • Removed unused imports bc6e1a6
  • Added citation for permutation method 1edc2d5
  • Cleaned up documentation, reworded and added example usage. Update tutorial link to a site which has backed up the now missing web page. d76cac6
  • Fixed proton isotope perception. 421345b
  • replaced cast to implementation with a cast to the interface c273930
  • Small patch for bug 3551478 71f40a9
  • Added additional test that non matching symbols mismatch c532191
  • non-null atomic numbers when reading from InChi [bug:1293] 3117f4c
  • Test to ensure that the atom type name is returned with IAtomType.toString() 471a20c
The authors

As you can see below, this release has a patch by a new contributor, Magda Oprian.

8  Egon Willighagen
8  John May
1  Magda Oprian
1  Stephan Beisken

The reviewers

7  Egon Willighagen 
4  John May