OEShapeQueryDisplay¶
class OEShapeQueryDisplay
This class represents OEShapeQueryDisplay
that
stores the depiction information of a shape query i.e. shape reference
molecule.
See example in Figure: Example of depicting a shape query.
See also
The Theory chapter of the Shape TK manual.
OERenderShapeQuery
function

Example of depicting a shape query¶
Code Example
Visualizing Shape and Color Overlap OpenEye Python Cookbook recipe
Constructors¶
OEShapeQueryDisplay(const OEChem::OEMolBase &refmol,
const OEShape::OEColorForceField &cff)
Constructs an OEShapeQueryDisplay
object
with default depiction options.
- refmol
The 3D reference molecule of the shape overlap.
- cff
The
OEColorForceField
object that defines various chemical centers and their interactions.
OEShapeQueryDisplay(const OEChem::OEMolBase &refmol,
const OEShape::OEColorForceField &cff,
const OEShapeQueryDisplayOptions &opts)
Constructs an OEShapeQueryDisplay
object
with given depiction options.
- refmol
The 3D reference molecule of the shape overlap.
- cff
The
OEColorForceField
object that defines various chemical centers and their interactions.- opts
The
OEShapeQueryDisplayOptions
object that defines how the shape query i.e. reference molecule is depicted.
OEShapeQueryDisplay(const OEChem::OEMolBase &refmol,
const OEColorForceFieldDisplay &cffdisp)
Constructs an OEShapeQueryDisplay
object
with default depiction options.
- refmol
The 3D reference molecule of the shape overlap.
- cffdisp
The
OEColorForceFieldDisplay
object that stores the depiction information of anOEColorForceField
object.
OEShapeQueryDisplay(const OEChem::OEMolBase &refmol,
const OEColorForceFieldDisplay &cffdisp,
const OEShapeQueryDisplayOptions &opts)
Constructs an OEShapeQueryDisplay
object
with given depiction options.
- refmol
The 3D reference molecule of the shape overlap.
- cffdisp
The
OEColorForceFieldDisplay
object that stores the depiction information of anOEColorForceField
object.- opts
The
OEShapeQueryDisplayOptions
object that defines how the shape query i.e. reference molecule is depicted.
GetTitle¶
std::string GetTitle() const
Returns the title of the molecule the
OEShapeQueryDisplay
object was initialized.
IsValid¶
bool IsValid() const
Returns whether the OEShapeQueryDisplay
object
was initialized successfully.
If initialization was attempted with either an empty molecule or a
molecule without 3D coordinates, then this method returns false.