OEGetMDLDimensionFromCoordsΒΆ

unsigned int OEGetMDLDimensionFromCoords(const OEMolBase &mol)

Returns the molecule’s dimension from the coordinates, The returned value is:

  • 0 if all x, y, z coordinates are zero
  • 2 if there is at least one atom with non-zero x or z coordinates
  • 3 it there is at least one atom with non-zero z coordinate

The table below illustrates the difference between the OEGetDimensionFromCoords and OEGetMDLDimensionFromCoords functions.

Coordinates OEGetDimensionFromCoords OEGetMDLDimensionFromCoords
X Y Z
0.00 0.00 0.00 0D 0D
1.00 0.00 0.00 1D 2D
0.00 1.00 0.00 1D 2D
0.00 0.00 1.00 1D 3D
1.00 1.00 0.00 2D 2D
0.00 1.00 1.00 2D 3D
1.00 0.00 1.00 2D 3D
1.00 1.00 1.00 3D 3D