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base repository: cdk/cdk
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  • 8 commits
  • 18 files changed
  • 1 contributor

Commits on Aug 8, 2015

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  2. Internal API additions allow us to pass back which bonds are aromatic…

    … by MMFF's model. Ideally we would seperate out the aromaticity to a optional preprocessing step but at the moment the aromaticity needs to be assigned after the initial symbolic types.
    johnmay committed Aug 8, 2015
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  3. Map symbolic types HOCS and HON down to integer type 21. These appear…

    … in the validation suite and labelled as *new* in the parameter files but do not appear in the papers.
    johnmay committed Aug 8, 2015
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Commits on Aug 9, 2015

  1. Internal class for MMFF Parameter Loading - duplicates/replaces some …

    …functionality of the ForceFieldConfigurator/MMFF94BasedParameterSetReader.
    johnmay committed Aug 9, 2015
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  2. Correct citation id.

    johnmay committed Aug 9, 2015
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  3. New MMFF partial charges implementation. Relocate tests from descript…

    …or and rebase using SMILES (required due to InChI standardisations).
    johnmay committed Aug 9, 2015
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