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Commits on Dec 22, 2010
  1. @rajarshi

    Cleaned up imports

    rajarshi authored
  2. @rajarshi

    Added classes for K&H eneg and mcgowan vol descs

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

    Moved to a CDK package

    egonw authored
  3. @egonw

    Import from the source code of PaDEL-descriptor (doi:10.1002/jcc.21707)

    Yap Chun Wei authored egonw committed
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 authored egonw committed
    …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 authored egonw committed
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
  4. @egonw @rajarshi

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

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

    Fixed typo in JavaDoc

    egonw authored rajarshi committed
    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 authored egonw committed
    …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 authored egonw committed
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
  3. @egonw

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

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

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

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

    Added missing @TestMethod annotation

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

    Converted all readers to the new read() API

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

    Branch open for 1.3.8 patches

    egonw authored
  2. @egonw

    Release 1.3.7

    egonw authored
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