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base repository: cdk/cdk
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  • 5 commits
  • 5 files changed
  • 1 contributor

Commits on Jan 19, 2014

  1. Convenience method for inverting the label of tetrahedral stereochemi… 

    …stry.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Jan 19, 2014
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  2. Use permutation parity instead of projecting the ligands and then che… 

    …cking for duplicates. Not only is this faster but it extends more naturally to E/Z labelling.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Jan 19, 2014
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  3. CIP labels for double-bond - one small adjustment (next commit). 

    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Jan 19, 2014
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  4. Double-bond labelling needs ligands in descending order (highest first). 

    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Jan 19, 2014
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  5. Utility to label all stereo elements. 

    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Jan 19, 2014
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