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base repository: cdk/cdk
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head repository: cdk/cdk
compare: 4744fa369c74
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  • 4 commits
  • 2 files changed
  • 1 contributor

Commits on Jun 3, 2013

  1. Added a unit test for the double brackets SMILES bug 

    Change-Id: Ib956b78ba268c2ab8f452e70e4c0b619a5e774aa
Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @egonw @johnmay
    egonw authored and johnmay committed Jun 3, 2013
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  2. Determine earlier if the nitrogen needs an explicit implicit hydrogen… 

    … (you know, like [nH], solving the double bracket problem

Change-Id: I32ab2374e403edd7c3cd5dc6656d6c94a1de0e3a
Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @egonw @johnmay
    egonw authored and johnmay committed Jun 3, 2013
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  3. Unit test that checks that implicit hydrogens on ring nitrogens are o… 

    …nly added when they are negatively charged (bug #1300)

Change-Id: I2fc8c80eed751653a6d3e96b02ef0afbd60d81a5
Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @egonw @johnmay
    egonw authored and johnmay committed Jun 3, 2013
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  4. Fixed generation of SMILES with non-charged nitrogen rings with an im… 

    …plicit hydrogen (bug #1300)

Change-Id: I92720e88b167116c01b2d049ff8af55c833f1d21
Signed-off-by: John May <john.wilkinsonmay@gmail.com>
    @egonw @johnmay
    egonw authored and johnmay committed Jun 3, 2013
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