#194 SDG fails for compounds with long tails

None
closed
5
2016-08-10
2006-08-08
No

SDG fails for compounds with long tails, e.g.
N(C(C@@H=O)CCCCN)=O)CCCCC@@H=O)=O)N)=O)CCCNC(CCCCCC\C=C\CCCCCCCCC)=O)CCCNC(CCCCCC\C=C\CCCCCCCCC)=O)=O)N

Several atoms chains are placed on top of each other;
Though the fine tune gives them slightly different
locations, the atom symbols and double bonds make it
impossible to deduce the connectivity.

Discussion

  • Egon Willighagen

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    BTW, a JUnit test for this can be made by checking wether
    all atoms are a reasonable distance apart in 2D space, e.g.
    25% of the C-C bond length.

     
  • John May

    John May - 2015-01-01

    Ticket moved from /p/cdk/bugs/391/

     
  • John May

    John May - 2015-01-01
    • Group: -->
     
  • John May

    John May - 2015-01-01

    Request for enhancement - SDG needs improvements.

     
  • Egon Willighagen

    • status: open --> closed
     

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