Skip to content
Permalink

Comparing changes

Choose two branches to see what’s changed or to start a new pull request. If you need to, you can also or learn more about diff comparisons.

Open a pull request

Create a new pull request by comparing changes across two branches. If you need to, you can also . Learn more about diff comparisons here.
base repository: cdk/cdk
base: 0e641e271772
Choose a base ref
...
head repository: cdk/cdk
compare: b96318f68144
Choose a head ref
  • 4 commits
  • 2 files changed
  • 2 contributors

Commits on Jul 18, 2014

  1. Migrate PartialTChargeMMFF94DescriptorTest to a simpler, InChi input … 

    …based approach

Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 18, 2014
    Copy the full SHA
    88a54c6 View commit details
    Browse the repository at this point in the history

  2. Enumerate all molecules in table V of the MMFF94 paper II. Unit tests… 

    … still failing.

Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @johnmay
    Alison Choy authored and johnmay committed Jul 18, 2014
    Copy the full SHA
    4a145e2 View commit details
    Browse the repository at this point in the history

  3. Ignore tests in error. 

    Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 18, 2014
    Copy the full SHA
    d8aa21f View commit details
    Browse the repository at this point in the history

  4. Further explanation of ignored test. 

    Signed-off-by: John May <john.wilkinsonmay@gmail.com>

Conflicts:
	tool/forcefield/src/main/java/org/openscience/cdk/charges/MMFF94PartialCharges.java
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 18, 2014
    Copy the full SHA
    b96318f View commit details
    Browse the repository at this point in the history