OEAlignedDepictionFrom3DOptions¶
class OEAlignedDepictionFrom3DOptions
This class represents OEAlignedDepictionFrom3DOptions that
stores parameters that are used when generating 2D coordinates by
calling the OEPrepareAlignedDepictionFrom3D function.
Property |
Get method |
Set method |
|---|---|---|
clear coords |
||
max number of bond rotations |
||
suppressing hydrogens |
Constructors¶
OEAlignedDepictionFrom3DOptions(bool clearCoords=true, bool suppressH=true)
Default constructor that initializes an OEAlignedDepictionFrom3DOptions object with the following properties:
Property |
Default value |
|---|---|
clear coordinates |
true |
max number of bond rotations |
\(2^{16} = 65536\) |
suppressing hydrogens |
true |
OEAlignedDepictionFrom3DOptions(const OEAlignedDepictionFrom3DOptions &rhs)
Copy constructor.
operator=¶
OEAlignedDepictionFrom3DOptions &
operator=(const OEAlignedDepictionFrom3DOptions &rhs)
Assignment operator.
GetSuppressHydrogens¶
bool GetSuppressHydrogens() const
Returns whether the explicit hydrogens are suppressed in the molecule prior to generating the 2D coordinates.
See also
SetClearCoords¶
void SetClearCoords(bool clearcoords)
If false and the fit molecule has 2D coordinates, then these coordinates are
used for the alignment.
Otherwise the 2D coordinates of the fitted molecule are generated
by calling the OEPrepareDepictionFrom3D function.
See also
SetMaxBondRotations¶
void SetMaxBondRotations(unsigned int maxrotations)
Sets the maximum number of bond rotations performed during the 2D coordinate generation process.
maxrotations
The zero value means that there is no limit. Upon reaching this limit, the process terminates and returns the “best” aligned 2D coordinates.
Hint
The default value for maximum number of bond rotations is \(2^{16} = 65536\). This means that by default only the first 16 single bonds of the molecule will be rotated to find the “best” aligned 2D layout.
It is recommended to use this parameter if the input 3D molecule has a large number of rotatable bonds.
See also
SetSuppressHydrogens¶
void SetSuppressHydrogens(bool)
Sets whether the explicit hydrogens are suppressed in the molecule prior to generating the 2D coordinates. Only hydrogens that are necessary to faithfully represent tetrahedral stereochemistry will be kept.
See also