#1226 ModelBuilder3D bug - N=0 and NC=0 bond length missing

cdk-1.0.x
open
nobody
5
2016-08-11
2012-05-13
No

Correct bond length is missing from the mmff94 prm file. The test molecule is O1C(C(C(C(C1O)NC(=O)N(N=O)C)O)O)CO that can be found in the drugs.smi file in the test suite.

Discussion

  • Daniel Szisz

    Daniel Szisz - 2012-05-24

    Cannot find Namide-N=O bond length in mmff94 param file.

     
  • Egon Willighagen

    • assigned_to: Egon Willighagen --> nobody
    • Group: --> cdk-1.0.x
     

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