OEGetMDLDimensionFromCoords

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

See also

• OESetMDLDimensionFromCoords function

• OEGetDimensionFromCoords and OESetDimensionFromCoords functions