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Commits on Aug 4, 2013

• Bumping version number for release.

  johnmay

  committedAug 4, 2013
  9b2938b

Commits on Aug 3, 2013

• Correcting test assertion. This reaction type generates two products (as there are two rings in the conjugated ring system). The new ring perception code perceives the two six member rings (used by…

  

  johnmay

  authored and

  egonw

  committedAug 3, 2013
  f934255

• Moving assertion to make it clearer what is going to change.

  

  johnmay

  authored and

  egonw

  committedAug 3, 2013
  c072851

• Convenience method for matching in test

  

  johnmay

  authored and

  egonw

  committedAug 3, 2013
  9436b8e

• Revert "Fixing test regression that depended on the molecule having the same kekule form - i.e. order dependant. When the ring perception changed the order may not be exactly the same but nothing s…

  

  johnmay

  authored and

  egonw

  committedAug 3, 2013
  854389e

• The input header 'Marvin 07140515482D' is 2 characters longer than the output header 'CDK 0803131301'. This shifts the index by two characters.

  

  johnmay

  authored and

  egonw

  committedAug 3, 2013
  60e22fe

• Adding back in test which were moved to SignatureTanimotoTest during module rearrangement.

  

  johnmay

  authored and

  egonw

  committedAug 3, 2013
  312035b

• Adding assertions to non-test and removing stdout.

  

  johnmay

  authored and

  egonw

  committedAug 3, 2013
  074a97f

• hamcrest-all for eclipse users

  

  johnmay

  authored and

  egonw

  committedAug 3, 2013
  1743627

• Using 'hamcrest-all' for additional matchers.

  

  johnmay

  authored and

  egonw

  committedAug 3, 2013
  22c67dd

• Providing required delta for comparing floating points.

  

  johnmay

  authored and

  egonw

  committedAug 3, 2013
  fd2a0d8

• Two convenience methods to make dealing with BODR data a lot easier

  

  egonw

  authored and

  johnmay

  committedAug 3, 2013
  5ccd354

• Added Lv and Fl names and two missing elements (Uup and Uut) used in Elements.java

  

  egonw

  authored and

  johnmay

  committedAug 3, 2013
  7970f6d

• Fixed the import, matching the cdkdeps and adapting for master

  

  egonw

  authored and

  johnmay

  committedAug 3, 2013
  3ff8582

• Any bond order is fine, but the IBond must exist (fixes #1305)

  

  egonw

  authored and

  johnmay

  committedAug 3, 2013
  a63a708

• Added a positive unit test too

  

  egonw

  authored and

  johnmay

  committedAug 3, 2013
  d88944d

• Basic unit test for bug 1305: null should not match AnyOrderQueryBond

  

  egonw

  authored and

  johnmay

  committedAug 3, 2013
  84a691f

• Fixed the group for Ds (fixes #1282)

  

  egonw

  authored and

  johnmay

  committedAug 3, 2013
  778b6d2

• Removing output from unit tests.

  johnmay

  committedAug 3, 2013
  e1192e3

• Unit tests for optional property writing.

  johnmay

  committedAug 3, 2013
  5e43363

• white-listing for export properties

  

  Joos Kiener

  authored and

  johnmay

  committedAug 3, 2013
  c9e2495

Commits on Aug 2, 2013

• Removed publicate pdbcml

  egonw

  committedAug 2, 2013
  28b3675

• Changed order to fix compile errors; one of the other jars seems to pick up a different hamcrest version :(

  egonw

  committedAug 2, 2013
  2aeb2eb

• Support modern Ant/JUnit which also reports on skipped unit tests

  egonw

  committedAug 2, 2013
  1cdfb97

• Added Guava to the Eclipse classpath

  egonw

  committedAug 2, 2013
  26d8041

Commits on Aug 1, 2013

• Fixing test regression that depended on the molecule having the same kekule form - i.e. order dependant. When the ring perception changed the order may not be exactly the same but nothing should re…

  

  johnmay

  authored and

  egonw

  committedAug 1, 2013
  fdfbf5e

• Can't wait for dependency inheritance in maven...

  

  johnmay

  authored and

  egonw

  committedAug 1, 2013
  8a6c524

• API documentation updated

  

  johnmay

  authored and

  egonw

  committedAug 1, 2013
  1eaecee

• Copyright update and removal of old implementation, Path is now replaced by PathEdge.

  

  johnmay

  authored and

  egonw

  committedAug 1, 2013
  a204beb

• Correcting ring assembly - test changes showed that we forgot to put the atoms/bonds in the ring. Also the isolated rings can reach 'to' the ring size inclusive.

  

  johnmay

  authored and

  egonw

  committedAug 1, 2013
  84ed416

• Modify assertions to confirm output - the ring flags are already set by SMILES and to really test we need to unset.

  

  johnmay

  authored and

  egonw

  committedAug 1, 2013
  534cd79

• Using the newer RingSearch to partition rings and only process fused systems.

  

  johnmay

  authored and

  egonw

  committedAug 1, 2013
  ac9e599

• Adjusting timeout/threshold for bigRingSystem()

  

  johnmay

  authored and

  egonw

  committedAug 1, 2013
  c648001

• Ignoring timeout tests (threshold tests to be added in later) and including guava.

  

  johnmay

  authored and

  egonw

  committedAug 1, 2013
  9a27d66

• Using new method for finding all rings of an isolated system.

  

  johnmay

  authored and

  egonw

  committedAug 1, 2013
  31b4219

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