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

Commits on Sep 17, 2013

  1. Using correct ring set in the test. The daylight SMARTS matcher uses … 

    …SSSR for this example - we can now choose to do this.

Change-Id: I5e1775616003c2852667937be85598cf9fe66c34
Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 17, 2013
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  2. Matching with different ring sets produces a different number of matc… 

    …hers.

Change-Id: I68337290f62428dc7cea2548cba03cd2e546155d
Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 17, 2013
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  3. Enable/disable automatic atom typing and aromaticity perception. 

    Change-Id: I53257c271dd416f7f53cb2cac2bd05af39d9b655
Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 17, 2013
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  4. Ensure that queries produce the expect match which is dependant on wh… 

    …ether Daylight's or CDK's aromaticity model is used.

Change-Id: I88a65c644c1dcecd5e3496b87a54498c1aecc029
Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 17, 2013
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