OESetMDLDimensionFromCoordsΒΆ
void OESetMDLDimensionFromCoords(OEMolBase &)
Assigns the molecule’s dimension property from the coordinates using the OEMolBase.SetDimension method. The dimension property is set to the value:
- 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 OESetDimensionFromCoords and OESetMDLDimensionFromCoords functions.
| Coordinates | OESetDimensionFromCoords | OESetMDLDimensionFromCoords | ||
|---|---|---|---|---|
| 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
- OEGetMDLDimensionFromCoords function
- OEGetDimensionFromCoords and OESetDimensionFromCoords functions