OESetMDLDimensionFromCoords¶
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:
0if all x, y, z coordinates are zero2if there is at least one atom with non-zero x or z coordinates3it 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
OEGetMDLDimensionFromCoordsfunctionOEGetDimensionFromCoordsandOESetDimensionFromCoordsfunctions