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