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Commits on Dec 22, 2010
  1. @rajarshi

    Cleaned up imports

    rajarshi committed
  2. @rajarshi

    Added classes for K&H eneg and mcgowan vol descs

    Yap Chun Wei committed with rajarshi
Commits on Dec 21, 2010
  1. @egonw

    Added test class + test annotation

    egonw committed
  2. @egonw

    Moved to a CDK package

    egonw committed
  3. @egonw
Commits on Dec 16, 2010
  1. @egonw
  2. @egonw
Commits on Dec 10, 2010
  1. @rajarshi @egonw

    Updated Atom(String) constructor to call the Atom(Element) constructo…

    rajarshi committed with egonw
    …r, so that even if we instantiate an atom just by symbol we still get an atomic number. Needed to update the Element constructor to accept Integer
    
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
  2. @egonw
  3. @rajarshi @egonw

    Updated module assignments

    rajarshi committed with egonw
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
  4. @egonw @rajarshi

    Added unit tests for H-bond donor/acceptor for bug #3133610

    egonw committed with rajarshi
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
  5. @egonw @rajarshi

    Fixed typo in JavaDoc

    egonw committed with rajarshi
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
  6. @rajarshi @egonw

    Fixed isotope class to get the proper isotope if mass number is avail…

    rajarshi committed with egonw
    …able, rather than using the major isotope by default
    
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Commits on Dec 9, 2010
  1. @rajarshi
  2. @egonw

    AminoAcidCountDescriptor constructor made thread safe

    Andreas Truszkowski committed with egonw
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
  3. @egonw

    System.out.println() removed in ProtonTotalPartialChargeDescriptor.java

    Andreas Truszkowski committed with egonw
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Commits on Dec 4, 2010
  1. @egonw
  2. @egonw
  3. @egonw
  4. @egonw
  5. @egonw
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  8. @egonw

    Only consider recursion if all ligand atoms are identical and equal i…

    egonw committed
    …n number (fixes R detection in PubChem CID 42475007)
  9. @egonw
  10. @egonw
  11. @egonw
  12. @egonw

    Test case for another termination problem: the previous 'fix' broke t…

    egonw committed
    …he proper ordering of ligands when there is more than one, IAOI one ligand count was only 1 (thanx to Gilleain for spotting this)
  13. @egonw
  14. @egonw

    Set up a CIP module.

    egonw committed
    * implements a *subset* of the CIP rules, those which we can reasonably do with the current
      CDK data model. Therefore, no axial stereochemistry, etc, but the rule that differentiate
      ligands based on chirality of atoms in the ligands is not implemented either.
    * CIPTool to calculate R,S based on the implemented rules.
Commits on Nov 21, 2010
  1. @egonw @rajarshi

    Added missing @TestMethod annotation for LoggingTool

    egonw committed with rajarshi
    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
  2. @egonw @rajarshi

    Added missing @TestMethod annotation

    egonw committed with rajarshi
    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
  3. @egonw @rajarshi

    Converted all readers to the new read() API

    egonw committed with rajarshi
    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
Commits on Nov 15, 2010
  1. @egonw

    Branch open for 1.3.8 patches

    egonw committed
  2. @egonw

    Release 1.3.7

    egonw committed
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