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base repository: cdk/cdk
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  • 2 commits
  • 49 files changed
  • 1 contributor

Commits on Feb 8, 2014

  1. Beam 0.5. - resolve a bug that would randomly fail when configuring d…

    …ouble-bond stereochemistry (found from the new random order of IStereoElement sets). - parse tetrahedral selenium and sulphur cations (okay according to inchi tech manual) - parser arbitrary labels in bracket atoms - they are never generated output but instead placed in the ‘label’ of a pseudo atom if one wants to handle them.
    
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    johnmay authored and egonw committed Feb 8, 2014
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  2. Arbitrary labels in SMILES bracket atoms. The label is set in the pse…

    …udo atom.
    
    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    johnmay authored and egonw committed Feb 8, 2014
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