OEGetDimensionFromCoordsΒΆ

unsigned int OEGetDimensionFromCoords(const OEMolBase &mol)

Returns the molecule’s dimension from the coordinates. The returned value is 0, 1, 2 or 3 depending upon the number of coordinates for which any atom has a non-zero value.

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