Saturday, May 28, 2011

CDK 1.2.10: the changes, the authors, and the reviewers

This may very well be the last bug fix release for the 1.2.x series. Or, at least that is what I am aiming for. This release is particularly aimed at (and from) Debian, fixing the puredist Ant target, contains a new atom type (for Te), and a fix in a molecular descriptor class.
  • Copy data files into the right folder of the puredist bdb4e0e
  • Added a test to demonstrate the ClassPathException in bug #3305581 7947f08
  • Test if the descriptor results are the same for two implementations (unfortunately, the nonotify IMolecule extends the data IMolecule, so it does not catch bug #3305581) 7a795a5
  • Factored out a method to test whether to descriptor calculations give the same results 2945d44
  • Parameterized method to create water to allow alternative implementations 9b99f11
  • Updated code to avoid dependency on specific implementation of molecule object. Now use IAtomContainer aee368a
  • Added detection of a Te atom type, found in ChEMBL 2f74024
  • Added unit tests^Cor Te.3 atom type detection 1b9afc9

The Authors
6  Egon Willighagen
1  Onkar Shinde
1  Rajarshi Guha

The Reviewers
5  Rajarshi  Guha 
2  Jonathan Alvarsson 
1  Egon Willighagen 

(Git commands use are given here)