cdk

Merge branch 'foo' - http://git.io/iZ90bg

Fri, 03 Feb 2012 21:51:44 +0000

Commit by Rajarshi Guha on master :: rb1827a7 / (9 files in 5 dirs): (link)

Merge branch 'foo' - http://git.io/iZ90bg

Added a bit of missing test method annotation - http://git.io/9zwTQw

Fri, 03 Feb 2012 21:40:34 +0000

Commit by Egon Willighagen on master :: rd9b1b08 / src/main/org/openscience/cdk/io/iterator/IteratingSDFReader.java : (link)

Added a bit of missing test method annotation - http://git.io/9zwTQw

Corrected JUnit version Signed-off-by: Egon Willighagen...

Fri, 03 Feb 2012 21:33:09 +0000

Commit by John May on master :: r751c1b9 / build.xml : (link)

Corrected JUnit version

Signed-off-by: Egon Willighagen <egonw at users dot sourceforge dot net> - http://git.io/2ce5Fw

Write a CHARGE command when the entity has a non-zero charge -...

Tue, 31 Jan 2012 14:20:40 +0000

Commit by Egon Willighagen on master :: r5e81816 / src/main/org/openscience/cdk/io/program/Mopac7Writer.java : (link)

Write a CHARGE command when the entity has a non-zero charge - http://git.io/q7ctvw

Added a unit test for charged entities - http://git.io/RkkUPA

Tue, 31 Jan 2012 14:20:28 +0000

Commit by Egon Willighagen on master :: rb635613 / src/test/org/openscience/cdk/io/program/Mopac7WriterTest.java : (link)

Added a unit test for charged entities - http://git.io/RkkUPA

Updated isotope abundance values according to the IUPAC technical report 2009....

Mon, 30 Jan 2012 16:59:07 +0000

Commit by Stephan Beisken on cdk-1.4.x :: rfb47c57 / src/main/org/openscience/cdk/config/data/isotopes.xml : (link)

Updated isotope abundance values according to the IUPAC technical report 2009.

Signed-off-by: Egon Willighagen <egonw at users dot sourceforge dot net> - http://git.io/7IUraA

Added a missing AUTHOR

Fri, 27 Jan 2012 14:01:09 +0000

Commit by egonw :: r63 /trunk/bodr/AUTHORS: (link)

Added a missing AUTHOR

Updated unit test for commit #3093241, where null's are always larger than an...

Wed, 25 Jan 2012 13:21:40 +0000

Commit by Egon Willighagen on cdk-1.4.x :: r1bb844d / src/test/org/openscience/cdk/tools/manipulator/AtomContainerComparatorTest.java : (link)

Updated unit test for commit #3093241, where null's are always larger than an actual object - http://git.io/wL1PJQ

Merge branch 'mopac' - http://git.io/_WNd7Q

Wed, 25 Jan 2012 12:50:04 +0000

Commit by Rajarshi Guha on master :: r3005193 / (72 files in 9 dirs): (link)

Merge branch 'mopac' - http://git.io/_WNd7Q

Removed two static fields that are already provided by RingSizeComparator...

Tue, 24 Jan 2012 20:46:11 +0000

Commit by Egon Willighagen on master :: raec7fb3 / (2 files in 2 dirs): (link)

Removed two static fields that are already provided by RingSizeComparator

Signed-off-by: Rajarshi Guha <rajarshi dot guha at gmail dot com> - http://git.io/MhJNsQ

Very basic tests for the setWriter() methods (it cannot test if something is...

Mon, 23 Jan 2012 21:47:48 +0000

Commit by Egon Willighagen on master :: r3cc4232 / src/test/org/openscience/cdk/io/ChemObjectWriterTest.java : (link)

Very basic tests for the setWriter() methods (it cannot test if something is really written, as we do not know what objects are supported by a random reader; therefore, we just expect that no exception is thrown)

Signed-off-by: Rajarshi Guha <rajarshi dot guha at gmail dot com> - http://git.io/1NORxg

Use an enum, instead of ints Signed-off-by: Rajarshi Guha...

Mon, 23 Jan 2012 21:47:04 +0000

Commit by Egon Willighagen on master :: r1cdd680 / (19 files in 5 dirs): (link)

Use an enum, instead of ints

Signed-off-by: Rajarshi Guha <rajarshi dot guha at gmail dot com> - http://git.io/abGZVA

Merge branch 'cdk-1.4.x' of git@github.com:cdk/cdk into cdk-1.4.x -...

Mon, 23 Jan 2012 21:02:00 +0000

Commit by Rajarshi Guha on cdk-1.4.x :: r652b5e2 / (9 files in 4 dirs): (link)

Merge branch 'cdk-1.4.x' of git at github dot com:cdk/cdk into cdk-1.4.x - http://git.io/S5JXDA

Updated the copyright range - http://git.io/QvLL5Q

Mon, 23 Jan 2012 10:27:49 +0000

Commit by Egon Willighagen on master :: rf878785 / README : (link)

Updated the copyright range - http://git.io/QvLL5Q

Merged cdk-1.4.x - http://git.io/_cB_wg

Mon, 23 Jan 2012 10:23:39 +0000

Commit by Egon Willighagen on master :: redddc48 / (10 files in 5 dirs): (link)

Merged cdk-1.4.x - http://git.io/_cB_wg

Ensure the OpenJavaDocCheck plugins are compiled - http://git.io/n2cVJw

Mon, 23 Jan 2012 07:49:04 +0000

Commit by Egon Willighagen on master :: r03ef86b / (build.xml javadoc.xml): (link)

Ensure the OpenJavaDocCheck plugins are compiled - http://git.io/n2cVJw

In Eclipse, use the Eclipse way to find JUnit - http://git.io/XotipA

Mon, 23 Jan 2012 07:25:12 +0000

Commit by Egon Willighagen on master :: rdb6b021 / .classpath : (link)

In Eclipse, use the Eclipse way to find JUnit - http://git.io/XotipA

Ensure the OpenJavaDocCheck plugins are compiled - http://git.io/n2cVJw

Mon, 23 Jan 2012 07:49:04 +0000

Commit by Egon Willighagen on cdk-1.4.x :: r03ef86b / (build.xml javadoc.xml): (link)

Ensure the OpenJavaDocCheck plugins are compiled - http://git.io/n2cVJw

Fixes for the pseudo atom patch backporting: allow reading of IAtomContainer...

Sun, 22 Jan 2012 13:44:27 +0000

Commit by Egon Willighagen on cdk-1.4.x :: r7dc949f / (4 files in 2 dirs): (link)

Fixes for the pseudo atom patch backporting: allow reading of IAtomContainer where IMolecule was already supported, fixed imports. Also removes an redundant, incorrect accepts() method

Signed-off-by: Rajarshi Guha <rajarshi dot guha at gmail dot com> - http://git.io/0RqdKg

Updates MDL readers to set symbol of pseudatoms to label. Ensures that writing...

Sun, 22 Jan 2012 13:43:56 +0000

Commit by Rajarshi Guha on cdk-1.4.x :: re59d204 / (7 files in 3 dirs): (link)

Updates MDL readers to set symbol of pseudatoms to label. Ensures that writing such a molecule does not force the SDF writer to see all pseudoatoms as R groups. Added unit test and test cases for V2000 and V3000 readers as well as V2000 writer

Signed-off-by: Egon Willighagen <egonw at users dot sourceforge dot net>
Signed-off-by: Rajarshi Guha <rajarshi dot guha at gmail dot com> - http://git.io/i7E_cQ