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  • 7 commits
  • 26 files changed
  • 2 contributors

Commits on Sep 6, 2015

  1. Base representations of CTab Sgroups (substructure groups). 

    Signed-off-by: Egon Willighagen <egon.willighagen@gmail.com>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 6, 2015
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  2. For now Sgroups are stored on a property of the AtomContainer. A more… 

    … specific API (need interfaces) may be added in future.

Signed-off-by: Egon Willighagen <egon.willighagen@gmail.com>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 6, 2015
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  3. Parse basic Sgroup attributes from CTab V2000 (Molfile). 

    Signed-off-by: Egon Willighagen <egon.willighagen@gmail.com>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 6, 2015
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  4. Write basic Sgroup attributes to CTab V2000 (Molfile). 

    Signed-off-by: Egon Willighagen <egon.willighagen@gmail.com>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 6, 2015
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  5. Abbreviations have some additional attributes (EXP=expand,SAP=attach … 

    …point,SBV=bond vector) we don't yet handle. We can store whether an Sgroup is expanded easily but the others will need additional classes. Since these only seem to be used by more complex (e.g. peptide) contractions they are ommitted for now.

Signed-off-by: Egon Willighagen <egon.willighagen@gmail.com>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 6, 2015
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  6. Sgroup rendering - polymers only for now. 

    Signed-off-by: Egon Willighagen <egon.willighagen@gmail.com>
    @johnmay @egonw
    johnmay authored and egonw committed Sep 6, 2015
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  7. Also validate with Java8

    @egonw
    egonw committed Sep 6, 2015
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