cdk

Merged 3.0 branch up to rev. 15149

Sun, 21 Mar 2010 19:30:20 +0000

Commit by shk3 :: r15492 /jchempaint/trunk/ (20 files in 10 dirs): (link)

Merged 3.0 branch up to rev. 15149

when several instances were opened, the names of old instances were kept, which...

Sun, 21 Mar 2010 18:25:26 +0000

Commit by shk3 :: r15491 /jchempaint/trunk/src/main/org/openscience/jchempaint/JChemPaintMenuHelper.java: (link)

when several instances were opened, the names of old instances were kept, which lead to new command names being produced, confusing tests

slight improvement in performance

Sat, 20 Mar 2010 17:03:17 +0000

Commit by shk3 :: r15490 /detgen/trunk/src/org/openscience/cdk/structgen/deterministic/ (2 files): (link)

slight improvement in performance

test file added

Thu, 18 Mar 2010 19:39:05 +0000

Commit by shk3 :: r15489 /detgen/trunk/src/org/openscience/cdk/structgen/deterministic/testdata/C6H12O1.sdf: (link)

test file added

more speedups

Thu, 18 Mar 2010 19:34:20 +0000

Commit by shk3 :: r15488 /detgen/trunk/ (92 files in 3 dirs): (link)

more speedups

made logging in the AllRingsFinder optional, this helps with performance....

Wed, 17 Mar 2010 09:05:35 +0000

Commit by Stefan Kuhn on master :: r758c733 / src/main/org/openscience/cdk/ringsearch/AllRingsFinder.java : (link)

made logging in the AllRingsFinder optional, this helps with performance.

Signed-off-by: Egon Willighagen <egonw at users dot sourceforge dot net> - http://bit.ly/aOXnJk

Merge branch 'cdk-1.2.x' - http://bit.ly/b3hXzl

Wed, 17 Mar 2010 08:30:12 +0000

Commit by Egon Willighagen on master :: r421375b / (3 files in 2 dirs): (link)

Merge branch 'cdk-1.2.x' - http://bit.ly/b3hXzl

Loosened the perception of N.planar3 atom types: the Hueckel system consist of...

Wed, 17 Mar 2010 01:33:53 +0000

Commit by Egon Willighagen on master :: rd651c25 / src/main/org/openscience/cdk/atomtype/CDKAtomTypeMatcher.java : (link)

Loosened the perception of N.planar3 atom types: the Hueckel system consist of more than one ring, so looking just at the ring to which the atom belongs does not make sense

Signed-off-by: Rajarshi Guha <rajarshi dot guha at gmail dot com> - http://bit.ly/alT3X0

Added unit tests for atom type perception of more N.planar3 atom types...

Wed, 17 Mar 2010 01:33:33 +0000

Commit by Egon Willighagen on master :: r83423a7 / (2 files): (link)

Added unit tests for atom type perception of more N.planar3 atom types

Signed-off-by: Rajarshi Guha <rajarshi dot guha at gmail dot com> - http://bit.ly/8Ze66F

Loosened the perception of N.planar3 atom types: the Hueckel system consist of...

Wed, 17 Mar 2010 01:33:53 +0000

Commit by Egon Willighagen on cdk-1.2.x :: rd651c25 / src/main/org/openscience/cdk/atomtype/CDKAtomTypeMatcher.java : (link)

Added unit tests for atom type perception of more N.planar3 atom types...

Wed, 17 Mar 2010 01:33:33 +0000

Commit by Egon Willighagen on cdk-1.2.x :: r83423a7 / (2 files): (link)

Added unit tests for atom type perception of more N.planar3 atom types

Signed-off-by: Rajarshi Guha <rajarshi dot guha at gmail dot com> - http://bit.ly/8Ze66F

significant speedup by stopping if fully saturated fragments are contained.

Mon, 15 Mar 2010 18:49:08 +0000

Commit by shk3 :: r15487 /detgen/trunk/src/org/openscience/cdk/structgen/deterministic/ (5 files): (link)

significant speedup by stopping if fully saturated fragments are
contained.

Wrong order of types

Fri, 12 Mar 2010 10:47:20 +0000

Commit by shk3 :: r15486 /jchempaint/trunk/src/main/org/openscience/jchempaint/io/JCPSaveFileFilter.java: (link)

Wrong order of types

Added rxn to saveable files

Fri, 12 Mar 2010 10:28:33 +0000

Commit by shk3 :: r15485 /jchempaint/trunk/src/main/org/openscience/jchempaint/io/JCPSaveFileFilter.java: (link)

Added rxn to saveable files

Russian

Fri, 12 Mar 2010 10:00:32 +0000

Commit by annulen :: r15484 /jchempaint/trunk/po/ru.po: (link)

Russian

The testMenuCut test failed and I think it just tested for wrong values

Thu, 11 Mar 2010 11:57:00 +0000

Commit by shk3 :: r15483 /jchempaint/trunk/src/test/org/openscience/jchempaint/JCPEditorAppletMenuTest.java: (link)

The testMenuCut test failed and I think it just tested for wrong values

A few changes for the layout of reactions

Thu, 11 Mar 2010 11:50:55 +0000

Commit by shk3 :: r15482 /jchempaint/trunk/src/main/org/openscience/jchempaint/ (2 files in 2 dirs): (link)

A few changes for the layout of reactions

Applied Achim's fixes

Thu, 11 Mar 2010 08:45:25 +0000

Commit by egonw :: r15481 /cdk-taverna-paper/trunk/cdk-taverna/bmc_article.tex: (link)

Applied Achim's fixes

Updated table order for Methods -> Implementation reordering, so that the are...

Thu, 11 Mar 2010 08:39:18 +0000

Commit by egonw :: r15480 /cdk-taverna-paper/trunk/cdk-taverna/ (bmc_article.pdf bmc_article.tex): (link)

Updated table order for Methods -> Implementation reordering, so that the are numbered correctly again (first 1 then 2)

Labels must be directly after the caption to show up properly

Thu, 11 Mar 2010 08:37:48 +0000

Commit by egonw :: r15479 /cdk-taverna-paper/trunk/cdk-taverna/ (bmc_article.pdf bmc_article.tex): (link)

Labels must be directly after the caption to show up properly