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Commits on May 7, 2012
  1. Merge branch 'master' of github.com:danielszisz/cdk

    danielszisz committed May 7, 2012
Commits on May 6, 2012
  1. Patch for @cdk.bug 3515122 by danielszisz

    danielszisz committed May 3, 2012
  2. New MMFFBasedParameterSetReaderTest

    committed with danielszisz Apr 6, 2012
Commits on May 5, 2012
  1. Some minor changes to ForceFieldConfiguratorTest by danielszisz

    Change-Id: I6e3fbbf9d41043e13f16c8dc4a81afd37f7eaefa
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    danielszisz committed with egonw Apr 20, 2012
  2. Wrong amide N Java regex correction

    Change-Id: Iafe1f78c4810ec7a3cd1ead0ed7feaa045313f21
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    committed with egonw Apr 6, 2012
  3. Remove static variable allPaths so that getAllPaths method can be use…

    …d in a threaded environment.
    
    Change-Id: I489e13c284df141e57b68dc0258b036a12e209af
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    yapchunwei committed with egonw May 4, 2012
Commits on May 3, 2012
  1. Patch for @cdk.bug 3515122 by danielszisz

    danielszisz committed May 3, 2012
Commits on May 2, 2012
  1. additions for AtomPlcer3D

    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
    danielszisz committed with rajarshi Apr 27, 2012
  2. Updated and corrected new AtomPlacer3D Test class by danielszisz

    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
    danielszisz committed with rajarshi Apr 23, 2012
  3. FurtherAtomPlacer3DTest corrections

    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
    danielszisz committed with rajarshi Apr 20, 2012
  4. New AtomPlacer3DTest class

    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
    Daniel Szisz committed with rajarshi Apr 15, 2012
  5. TestClass annotation for AtomPlacer3D

    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
    committed with rajarshi Apr 14, 2012
Commits on Apr 30, 2012
Commits on Apr 28, 2012
  1. This commit solves the nightly OpenJavaDocCheck report at http://pele…

    ….farmbio.uu.se/nightly-1.4.x/ojdcheck/builder3d.html on line 82, adding a period at the end of the comment line.
    
    This commit is intended to go into cdk-1.4.x.
    
    Change-Id: I884c068086e2a5a99e59f7ba74b39c16186a53a5
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    committed with egonw Jan 4, 2012
  2. This commit solves the nightly OpenJavaDocCheck report at http://pele…

    ….farmbio.uu.se/nightly-1.4.x/ojdcheck/builder3d.html on line 82. This commit is intended to go into cdk-1.4.x.
    
    Change-Id: I05a162f230f1dc9f3068692e82359cca52a04efa
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    committed with egonw Jan 4, 2012
  3. This commit solves the nightly OpenJavaDocCheck report http://pele.fa…

    …rmbio.uu.se/nightly-1.4.x/ojdcheck/builder3d.html at line 72.
    
    Change-Id: Iaa537e54c1c40a26b8e339ddfed4b528fa4ac3ef
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    committed with egonw Jan 4, 2012
Commits on Apr 27, 2012
  1. additions for AtomPlcer3D

    danielszisz committed Apr 27, 2012
Commits on Apr 23, 2012
Commits on Apr 21, 2012
  1. Merge branch 'master' of git://github.com/cdk/cdk

    danielszisz committed Apr 21, 2012
  2. Fixed 'dist-large' by removing non-existing include

    Change-Id: Ie426dfa7e9ad24fe5a4d17905bf25c8618b9928b
    egonw committed Apr 21, 2012
Commits on Apr 20, 2012
  1. FurtherAtomPlacer3DTest corrections

    danielszisz committed Apr 20, 2012
  2. Merge branch 'master' of git://github.com/cdk/cdk

    danielszisz committed Apr 20, 2012
  3. Missing annotations are now given to the ForceFieldConfigurator class…

    … after new test class has been added
    Daniel Szisz committed with rajarshi Apr 20, 2012
  4. Use interfaces instead of implementations

    Change-Id: I90a468ef590a246cac670d8d2d3c337a39301de0
    
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
    egonw committed with rajarshi Apr 18, 2012
  5. Now independent from the data interface implementation

    Change-Id: Iab9a8b7f7d715509d23af2a024a2eff902737cb0
    
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
    egonw committed with rajarshi Apr 17, 2012
  6. Moved to the pdb module

    Change-Id: Ib3ed9206dc0802d23f756a67fb662386cf8c4837
    
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
    egonw committed with rajarshi Apr 17, 2012
  7. Removed redundant dependencies.

    Change-Id: Iaecd0c8c952c4b73b05668d3bae2746f8356305b
    
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
    egonw committed with rajarshi Apr 17, 2012
  8. The qsaratomic module is now also independent from the data module

    Change-Id: I63bb2315cda1d24873aa8104ba61f0f417e178ae
    
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
    egonw committed with rajarshi Apr 17, 2012
  9. Made qsarmolecular independent from data, by creating a new fragment …

    …module, allowing to not depend on extra, and cleaning up some code to not use data module classes
    
    Change-Id: I550d484fd174d705ddb0a2405d7f89a2be6bf378
    
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
    egonw committed with rajarshi Apr 17, 2012
  10. Moved Elements to standard, making it independent from the data modul…

    …e, by introducing a read-only IElement implementation
    
    Change-Id: If4a8c86217c0fa13d14b6eabb005f50dcbdb0a84
    
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
    egonw committed with rajarshi Apr 16, 2012
  11. Removed a non-existing dependency

    Change-Id: I8ad44311d0d50269727c5848beb4a6ca6ec974e3
    
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
    egonw committed with rajarshi Apr 16, 2012
  12. Merge branch 'master' of git://github.com/cdk/cdk

    danielszisz committed Apr 20, 2012
Commits on Apr 19, 2012
  1. Updated TPSA descriptor to properly cast to IRing rather than differe…

    …nt Ring implementations. Added unit test
    
    Change-Id: I613cdf7728b2f9f9f9ece9a2742104d0c012fa6b
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    
    Conflicts:
    
    	src/test/org/openscience/cdk/qsar/descriptors/molecular/TPSADescriptorTest.java
    rajarshi committed with egonw Apr 17, 2012