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Saturday, March 23, 2013

CDK 1.4.17: the changes, the authors, and the reviewers

Hot on the heels of the CDK 1.4.16 changelog, here are the changes in CDK 1.4.17. The primary purpose of this release is to fix a regression in 1.4.16 for sorting IAtomContainers, which turned out a bit nasty.

Readers who are still using 1.4.16 or earlier are strongly encouraged to upgrade to this release.

The Changes
  • Identical copies of the same method in AbstractAtomContainerSet, but using IMolecule, solving an exception complaining about IMoleculeSet to contain only IMolecule [only for cdk-1.4.x] 67bed79
  • Added a unit test for the sorting of the multiplier ff2d820
  • updated sort to also sort multiplier values - bug:1291 d48d30d
  • renamed variable 'minimum' and added explanation as to why it is used. ececcc6
  • replacing full array sort with a range sort 1577ea7
  • Fixed null condition to ensure that null values get pushed back in the array. 76dedb5
  • unit tests ensure broken comparators don't put null to the start of the set and than an empty set is never sorted 5b6a2d9
The Authors


4  Egon Willighagen
4  John May
1  Stephan Beisken

Note that I always have a few patches based on doing the actual release, like setting proper version numbers. Thus, this release is really courtesy to the EBI developers.


The Reviewers


4  Egon Willighagen 
2  John May