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 |
See also
- OESetMDLDimensionFromCoords function
- OEGetDimensionFromCoords and OESetDimensionFromCoords functions