Friday, April 17, 2009

CDK 1.2.1 Released

I just released CDK 1.2.1 (aka The CDK Workshop 2009 Release), which is now available for download from SourceForge. The source can be found in our Git repository. The changes since 1.2.0 are mostly bug fixing, new unit tests, and minor clean up here and there:
Fixed bug 2714283, which properly throws an exception when rings are not closed properly. If a ring is not closed with the appropriate ring number, InvalidSmilesException is thrown. Matches Daylight behavior
Fixed bug 2729120 and added unit test
Updated comment to fix bug 2768643.
Partial fix for bug 2719237. Made getBondOrderSum static, added unit test for it
Typo: proteinl -> protein
Made class public, to unbreak adding it to the build/*.javafiles
Partially fixed SMARTS matching for R0. Updated target molecule initialization to explicitly indicate atoms not in a ring and also updated RingMembership atom to do an explicit check when R0 is specified. Partially fixes bug 2587204
Fixed dubious equality test. A private method was checking Double objects via reference. Worked fine when they were null. Fails when we need to compare by value. Code is updated to take it into account. Added unit test (and made the method protected so that it can be tested)
Added test method annotation. Completes coverage for data module
Refactored ChiIndexUtils to make it package private. Cleans up public API, since it is only used by chi descriptor code. Updated all dependent classes. Moved test code (which needs to be filled in!) as well
Code cleanup of ChiIndexUtils. Converted to 1.5 idioms
Clean up of PathTools and added test method annotation, so that core is completely covered
Fixed the previous commit to edit the cdk.keyword line, not the cdk.module line
More consistent keywords used
Added a test to ensure that Integer objects are compared by value rather than reference
Added a test case to check that atom container diffs are correct when using deserialized objects
Fixed IntegerDifference so that it actually checks the integer value rather than references of the Integer object. Fixes the problem whereby an object serialized to disk and then deserialized does not match the original object (i.e., non empty diff string)
Applied patch #2675819 (Stefan Kuhn): Patch to add a removeReaction to reactionSet
Use interface instead of implementation
Removed an unused import
Use IAtomContainer instead of IMolecule, as the actual matching is using IAtomContainers already (fixes #2686249)
Fixed a ClassCastException (fixes #2685134)
Added source attrib to fix building the Ubuntu .deb
Fixed Help build system: use doclet jars in develjar/; updated for new src folder src/main; removed very outdated use of rt.jar
Removed libdepends include for test-ioformats, which does not actually have libdepends
Updated so that if a target atom has no symbol (such as pseudo atoms) the match returns false (rather than an NPE)
Fixed proper handling of #n SMARTS querys
Added test case for bug 2686473
Added note on Ant 1.7.1 required
Fixed a NPE source: 'null == 2' causes an exception, so first test for nullness
Fixed copyright notice for 2009
Fixed duplicate storage of layout templates, which only belong in the sdg module, not extra module too
Merge branch 'local1.2' of ../../git-svn/cdk
Thanx for all who reported bug reports!

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