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The Chemistry Development Kit (CDK) is a Java library for bio- and chemoInformatics and computational chemistry. It is the basis of other projects like JChemPaint, Jmol, SENECA and NMRShiftDB.
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11:04 on May 28, 2012
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The last message was received 18.69 hours ago at 16:22 on May 27, 2012
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recent messages
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11:54 yesterdaycdk
Commit by Kevin Lawson on cdk-1.4.x :: r7867bd6 / (2 files in 2 dirs): (link)
Class to fix bond orders for aromatic rings - http://git.io/RWS0og
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11:54 yesterdaycdk
Commit by Egon Willighagen on cdk-1.4.x :: r575dd2c / (2 files in 2 dirs): (link)
Added the tool to the smiles module, and the tests to the module's test suite - http://git.io/EvZuCg
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11:54 yesterdaycdk
Commit by Kevin Lawson on cdk-1.4.x :: r710af3e / (2 files in 2 dirs): (link)
Changes to avoid inadvertent alteration of passed IMolecule and to deal with molecules lacking implicit hydrogen atom information - http://git.io/UFiwgQ
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08:12 on May 20cdk
Commit by Egon Willighagen on master :: r19bb74a / src/main/org/openscience/cdk/config/NaturalElement.java : (link)
Return a default array instead of null, fixing NullPointerExceptions caused otherwise when instantiating via e.g. IAtom(Elements.CARBON) - http://git.io/p2RBEg
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06:20 on May 20cdk
Commit by Egon Willighagen on master :: r53aa18c / src/test/org/openscience/cdk/AbstractChemObjectBuilderTest.java : (link)
Updated to not use IMolecule (+77 more commits...) - http://git.io/APrNxQ
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06:09 on May 20cdk
Commit by Egon Willighagen on master :: r9493eef / (3 files in 3 dirs): (link)
Added reading of the single electron counts for the CDK atom types (+5 more commits...) - http://git.io/QZpnnw
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06:06 on May 20cdk
Commit by Egon Willighagen on cdk-1.4.x :: r6c7595d / build.props : (link)
Open for more bug fixing - http://git.io/prjuog
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11:16 on May 19cdk
Commit by Egon Willighagen on cdk-1.4.x :: r41ff223 / build.props : (link)
Bumped version, preparing for the 1.4.10 release - http://git.io/-kWKpw
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10:00 on May 19cdk
Commit by Egon Willighagen on 406-14x-kevinsPatch :: r5677a2c / (2 files in 2 dirs): (link)
Added the tool to the smiles module, and the tests to the module's test suite - http://git.io/gI3MUA
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09:37 on May 19cdk
Commit by Kevin Lawson on 406-14x-kevinsPatch :: r36d6682 / (2 files in 2 dirs): (link)
Class to fix bond orders for aromatic rings - http://git.io/N0uNFg
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09:18 on May 19cdk
Commit by Egon Willighagen on cdk-1.4.x :: rd71024e / src/META-INF/test-renderextra.devellibdepends : (link)
Any JUnit version is fine (+75 more commits...) - http://git.io/FCiB8A
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08:50 on May 19cdk
Commit by Egon Willighagen on cdk-1.4.x :: rcf897ab / (3 files in 3 dirs): (link)
Added reading of the single electron counts for the CDK atom types - http://git.io/w2b0qQ
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21:36 on May 18cdk
Commit by Egon Willighagen on master :: r2026a25 / src/test/org/openscience/cdk/coverage/CoverageTest.java : (link)
It turns out that Java creates an inner class for switch blocks, for which we do not require testing; therefore, this additional excemption - http://git.io/Nkgvyg
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21:36 on May 18cdk
Commit by Egon Willighagen on master :: r7c6506c / (2 files in 2 dirs): (link)
Set the electron counts when a bond order is set - http://git.io/6gkZxw
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21:36 on May 18cdk
Commit by Egon Willighagen on master :: r1faf986 / src/test/org/openscience/cdk/interfaces/AbstractBondTest.java : (link)
Added a unit test that sets electron counts when a bond order is set - http://git.io/1iQ9aA
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21:34 on May 18cdk
Commit by Egon Willighagen on cdk-1.4.x :: r403ac57 / (6 files in 3 dirs): (link)
Two more missing test classes, and missing annotation in ArrowElement - http://git.io/-N7Ueg
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21:34 on May 18cdk
Commit by Egon Willighagen on cdk-1.4.x :: rb245c6f / (11 files in 3 dirs): (link)
Added testing in the abstract test class for general pattern that getParameters() should return a non-null List - http://git.io/pNltHg
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21:30 on May 18cdk
Commit by Rajarshi Guha on cdk-1.4.x :: r84b2e87 / (3 files in 3 dirs): (link)
Merge branch 'fix' into cdk-1.4.x - http://git.io/w-35kw
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14:30 on May 15cdk
Commit by Egon Willighagen on cdk-1.4.x :: r3d0b0e5 / (2 files in 2 dirs): (link)
Also the last parameter must be an IAtom - http://git.io/h_76Lg
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14:30 on May 15cdk
Commit by Egon Willighagen on cdk-1.4.x :: r2a2aecc / (2 files in 2 dirs): (link)
Fixes the code to actually test the second parameter, instead of the first one twice (fixes #3526870) - http://git.io/Tt-GBQ
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