unsigned int OEGetMDLDimensionFromCoords(const OEMolBase &mol)
Returns the molecule’s dimension from the coordinates, The returned value is:
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