[Cdk-devel] [ cdk-Patches-3154364 ] CTFile query bonds

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Patches item #3154364, was opened at 2011-01-10 15:35
Message generated for change (Tracker Item Submitted) made by mark_rynbeek
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Category: master
Group: Needs Review
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Mark Rijnbeek (mark_rynbeek)
Assigned to: Nobody/Anonymous (nobody)
Summary: CTFile query bonds

Initial Comment:

Problem: the current MDL reader trips over bond types 5,6,7,8 as defined in the CTFile:
 5 = Single or Double
 6 = Single or Aromatic
 7 = Double or Aromatic 
 8 = Any

Egon and me made patches to deal with this. It's a bit extensive, because as part of the patch the link between modules 'isomorphism' and 'data' is broken. Otherwise, the main idea of the patch is that the MDL reader now, when encountering a query bond type, creates a QueryAtomContainer instead of a regular Molecule. The query bonds are CTFileQueryBond objects for which the types 5..8 above can be set.



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You can respond by visiting: 
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