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

Commits on Sep 16, 2013

  1. Performance improvements to exteneded connectivity computation (morga… 

    …n numbers).

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 16, 2013
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  2. As described in the original publication only use the connectivity va… 

    …lue of non-hydrogen atoms.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 16, 2013
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  3. Linear search (getAtomicNumber(IAtom)) is fast enough to avoid precom… 

    …puting the index map.

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 16, 2013
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  4. Extended documentation suggesting better approaches to what the exten… 

    …eded connectivity was traditionally used for. Also explicitly made clear the numbers are not the canoniclal labelling as described in the original article and mearly the exteneded connectivity which is used in computing the lexicographic smallest unique labelling (canonical).

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 16, 2013
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  5. Reformat - removing tab indents. 

    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 16, 2013
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  6. Dependencies not inherited by ant. 

    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 16, 2013
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  7. Longer variable names. 

    Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 16, 2013
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