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Commits on Dec 22, 2010
  1. Cleaned up imports

    rajarshi committed Dec 22, 2010
  2. Added classes for K&H eneg and mcgowan vol descs

    Yap Chun Wei authored and rajarshi committed Dec 22, 2010
Commits on Dec 21, 2010
  1. Moved to a CDK package

    egonw committed Dec 21, 2010
Commits on Dec 16, 2010
Commits on Dec 10, 2010
  1. Updated Atom(String) constructor to call the Atom(Element) constructo…

    rajarshi authored and egonw committed Dec 10, 2010
    …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. Updated module assignments

    rajarshi authored and egonw committed Dec 10, 2010
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
  3. Added unit tests for H-bond donor/acceptor for bug #3133610

    egonw authored and rajarshi committed Dec 10, 2010
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
  4. Fixed typo in JavaDoc

    egonw authored and rajarshi committed Dec 10, 2010
    Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
  5. Fixed isotope class to get the proper isotope if mass number is avail…

    rajarshi authored and egonw committed Dec 10, 2010
    …able, rather than using the major isotope by default
    
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Commits on Dec 9, 2010
  1. AminoAcidCountDescriptor constructor made thread safe

    Andreas Truszkowski authored and egonw committed Nov 19, 2010
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
  2. System.out.println() removed in ProtonTotalPartialChargeDescriptor.java

    Andreas Truszkowski authored and egonw committed Dec 8, 2010
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
Commits on Dec 4, 2010
  1. Only consider recursion if all ligand atoms are identical and equal i…

    egonw committed Aug 16, 2010
    …n number (fixes R detection in PubChem CID 42475007)
  2. Keep track of which atoms have already been visited, to properly term…

    egonw committed Oct 28, 2010
    …inate when we give up
  3. Added unit tests to uncover a non-termination issue in the CIP algori…

    egonw committed Oct 28, 2010
    …thm reported by Ola
  4. Test case for another termination problem: the previous 'fix' broke t…

    egonw committed Aug 13, 2010
    …he proper ordering of ligands when there is more than one, IAOI one ligand count was only 1 (thanx to Gilleain for spotting this)
  5. Set up a CIP module.

    egonw committed Mar 10, 2010
    * 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. Added missing @TestMethod annotation for LoggingTool

    egonw authored and rajarshi committed Oct 27, 2010
    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
  2. Added missing @TestMethod annotation

    egonw authored and rajarshi committed Oct 27, 2010
    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
  3. Converted all readers to the new read() API

    egonw authored and rajarshi committed Oct 28, 2010
    Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
Commits on Nov 15, 2010
  1. Branch open for 1.3.8 patches

    egonw committed Nov 15, 2010
  2. Release 1.3.7

    egonw committed Nov 15, 2010