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base repository: cdk/cdk
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head repository: cdk/cdk
compare: 3e31963720ab
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  • 5 commits
  • 6 files changed
  • 1 contributor

Commits on Aug 13, 2016

  1. Consider agents in ReactionManipulator.

    @johnmay
    johnmay committed Aug 13, 2016
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  2. Unified reaction SMILES API with the molecule and make it so reaction… 

    …s can be canonicalised.
    @johnmay
    johnmay committed Aug 13, 2016
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  3. CXSMILES generation for reactions, canonical ordering works correctly.

    @johnmay
    johnmay committed Aug 13, 2016
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  4. Output fragment group and correct CXSMILES for reactions, also when c… 

    …anonical.
    @johnmay
    johnmay committed Aug 13, 2016
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  5. ChemAxon emits trailing semi-colons for atom labels, this were not co… 

    …rrectly parsed.
    @johnmay
    johnmay committed Aug 13, 2016
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