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Commits on Jun 17, 2017
  1. AUTHORS += 1

    committed Jun 17, 2017
Commits on Jun 12, 2017
  1. Merge pull request #335 from philopon/remove-cycle-from-chi-cluster

    remove cycle from ChiClusterDescriptor
    johnmay committed on GitHub Jun 12, 2017
  2. Merge pull request #334 from philopon/fix-chi-path-cluster

    fix ChiPathClusterDescriptor
    johnmay committed on GitHub Jun 12, 2017
  3. fix ChiPathClusterDescriptor

    philopon committed Jun 12, 2017
Commits on Jun 10, 2017
  1. Merge pull request #331 from cdk/patch/isotopes

    Looks good.
    committed on GitHub Jun 10, 2017
Commits on Jun 7, 2017
  1. Add a molecular weight function, whilst useful neither getTotalExactM…

    …ass or getTotalNaturalMass do the commonly correct thing.
    johnmay committed Jun 7, 2017
  2. Correct test assertions - original report just wants to make sure exa…

    …ct masses don't get wiped. Could do that with a smaller example but leave the test data in place.
    johnmay committed Jun 7, 2017
  3. Regression - should integrate exact vs avg mass in to a utility but o…

    …kay here. Not even sure if centre of 3D mass makes sense in the first place...
    johnmay committed Jun 7, 2017
  4. Not clearly documented what getSize() should do - the current impleme…

    …ntation returned the number of elements with isotopes... makes more sense to return the actual number of isotopes.
    johnmay committed Jun 7, 2017
  5. Use Arrays instead of maps.

    johnmay committed Jun 7, 2017
  6. Use NoSuchAtomException

    johnmay committed Jun 7, 2017
  7. Fix test failures.

    johnmay committed Jun 7, 2017
  8. Don't ignore major isotopes in InChI generation. If a user want's to …

    …remove or add major isotopes by default they can still do this.
    johnmay committed Jun 7, 2017
  9. Updated for CDK 2.0.

    committed on GitHub Jun 7, 2017
Commits on Jun 6, 2017
  1. Fixed Javadoc for withAtomValues()

    Fixed Javadoc for withAtomValues() which was a copy of withAtomNumbers()
    steinbeck committed on GitHub Jun 6, 2017
Commits on Jun 4, 2017
  1. Merge pull request #329 from kazuyaujihara/patch20170604

    Patch20170604
    johnmay committed on GitHub Jun 4, 2017
  2. Merge pull request #326 from cdk/patch/cdk-ctab

    Patch/cdk ctab
    committed on GitHub Jun 4, 2017
  3. Add new line

    kazuyaujihara committed Jun 4, 2017
  4. Remove unused code

    kazuyaujihara committed Jun 4, 2017
  5. Fix comment

    kazuyaujihara committed Jun 4, 2017
Commits on Jun 3, 2017
  1. cdk-smiles no long needs to depend on cdk-io (except for tests). The …

    …cdk-group module was indirectly using cdk-io via cdk-smiles.
    johnmay committed May 21, 2017
  2. Move cdk-io core API

    johnmay committed May 21, 2017
Commits on May 28, 2017
Commits on May 25, 2017
  1. Development version 2.1 SNAPSHOT

    johnmay committed May 25, 2017
  2. Version 2.0

    johnmay committed May 25, 2017