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branch: 359-14x-unitTe…
Commits on Feb 9, 2012
  1. Added testing in the abstract test class for general pattern that get…

    authored committed
    …Parameters() should return a non-null List
Commits on Feb 3, 2012
  1. @rajarshi

    Merge branch 'foo'

    rajarshi authored
  2. @johnmay

    Corrected JUnit version

    johnmay authored committed
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Commits on Jan 31, 2012
  1. @rajarshi

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

    authored rajarshi committed
  2. @rajarshi

    Added a unit test for charged entities

    authored rajarshi committed
Commits on Jan 25, 2012
  1. @rajarshi

    Merge branch 'mopac'

    rajarshi authored
Commits on Jan 24, 2012
  1. @rajarshi

    Removed two static fields that are already provided by RingSizeCompar…

    authored rajarshi committed
    …ator
    
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
  2. Updated to CDK coding standards:

    authored
    * Added the new MOPAC7 input format
    * CDK email in copyright header as contact; updated JavaDoc
    * Added test classes
    * Populated the getFormat() methods
    * Fixed accepting of other implementations of IAtomContainer
    * Added TestMethod annotation
    * JavaDoc fixes: missing JavaDoc, @inheritDoc, and a few methods that should be private
    * Reworked existing options as IOSettings
    * Made field private that do not need to be exposed
    * Implemented the setReader() methods, and test of a Reader is already buffered
    * better readable and longer var names
    * replace .equals("") with .isEmpty()
    * indexOf(char) is faster
    * less general Exception use
  3. Updated to match the CDK hierarchy and classes; LEGO building block s…

    authored
    …tyle: no processing, just writing
  4. @vedina

    Added a Mopac 7.10 test file

    vedina authored committed
  5. @vedina

    Added code from Ambit2 for reading Mopac output files

    vedina authored committed
  6. @vedina

    Added code from Ambit2 for writing Mopac input files

    vedina authored committed
Commits on Jan 23, 2012
  1. @rajarshi

    Very basic tests for the setWriter() methods (it cannot test if somet…

    authored rajarshi committed
    …hing 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.guha@gmail.com>
  2. @rajarshi

    Use an enum, instead of ints

    authored rajarshi committed
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
  3. Updated the copyright range

    authored
  4. Merged cdk-1.4.x

    authored
Commits on Jan 22, 2012
  1. @rajarshi

    Fixes for the pseudo atom patch backporting: allow reading of IAtomCo…

    authored rajarshi committed
    …ntainer where IMolecule was already supported, fixed imports. Also removes an redundant, incorrect accepts() method
    
    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
  2. @rajarshi

    Updates MDL readers to set symbol of pseudatoms to label. Ensures tha…

    rajarshi authored
    …t 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@users.sourceforge.net>
    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
Commits on Jan 16, 2012
Commits on Jan 3, 2012
  1. Release 1.5.0 versioned

    authored
  2. Merged cdk-1.4.x

    authored
Commits on Jan 2, 2012
  1. @rajarshi

    Merge pull request #9 from danielszisz/patch-5

    rajarshi authored
    This commit puts a single comment line for the molecule @param in placeA...
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