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

Commits on Sep 17, 2013

  1. MDL valence model. 

    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 17, 2013
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  2. Use the MDL valence model when reading molecules with the V2000 reader. 

    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 17, 2013
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  3. Write valence if it does not match the MDL implied valence. The optio… 

    …n to 'writeQeuryFormatValencies' has been removed - the valence field is a generic field and can always be written.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 17, 2013
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  4. Correct handling of aromatic type - fixed typo and also check bond or… 

    …der is set to 'UNSET' not null.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 17, 2013
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