OEGetDimensionFromCoords

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