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base repository: cdk/cdk
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  • 10 commits
  • 4 files changed
  • 2 contributors

Commits on Jul 7, 2014

  1. Be more explicit about source of reference values 

    Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 7, 2014
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  2. testPartialTotalChargeDescriptor_Methylamine does not check final atom 

    Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 7, 2014
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  3. Use the charge value from the paper for methanol 

    Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 7, 2014
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  4. fix for The import org.openscience.cdk.interfaces.ITetrahedralChirali… 

    …ty.Stereo collides with another import statement

Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 7, 2014
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  5. Remove unused imports 

    Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 7, 2014
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  6. Enable logging for MMFF94PartialCharges 

    Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 7, 2014
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  7. Minor MMFF94charge LOG improvements 

    Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 7, 2014
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  8. More logging improvements to MMFF94PartialCharges 

    Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @mjw99 @johnmay
    mjw99 authored and johnmay committed Jul 7, 2014
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  9. Formatting.

    @johnmay
    johnmay committed Jul 7, 2014
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  10. Log4J is invoked indirectly through the CDK LoggingTool.

    @johnmay
    johnmay committed Jul 7, 2014
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