#1223 ModelBuilder3D bug - incorrect MMFF94 NO_2 atom type

cdk-1.4.x
closed
nobody
5
2016-08-11
2012-05-08
No

ForceFieldConfigurator.assignAtomTypes assigns bad mmff94 atom type to NO2 N in CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)N+[O-] molecule.

Discussion

  • Egon Willighagen

    • assigned_to: Egon Willighagen --> nobody
     
  • John May

    John May - 2016-08-11
    • status: open --> closed