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

../../_images/RenderShapeQuery.png

Example of depicting a shape query

See also

  • The Theory chapter of the Shape TK manual.

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 an OEColorForceField 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 an OEColorForceField object.
opts
The OEShapeQueryDisplayOptions object that defines how the shape query i.e. reference molecule is depicted.

operator=

OEShapeQueryDisplay &operator=(const OEShapeQueryDisplay &rhs)

Assignment operator.

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.