OEShapeOverlapDisplay

class OEShapeOverlapDisplay

This class represents OEShapeOverlapDisplay that stores the depiction information of depicting the for molecule of shape overlap. See example in Table: Example of depicting the shape and the color overlap.

See also

Example of depicting the shape and the color overlap
../../_images/RenderShapeOverlap.png ../../_images/RenderColorOverlap.png

See also

  • The Theory chapter of the Shape TK manual.

Constructors

OEShapeOverlapDisplay(const OEShapeQueryDisplay &refdisp,
                      const OEChem::OEMolBase &fitmol)

Constructs an OEShapeOverlapDisplay object with default depiction options.

refdisp
The OEShapeQueryDisplay object that stores the reference molecule of the shape overlap.
fitmol
The 3D molecule that is overlaid to the reference molecule.

Warning

No overlay is performed to maximize the shape and color overlap between the reference and the fit molecule i.e. the fitmol has to be pre-aligned to the reference molecule stored in the OEShapeQueryDisplay object.

OEShapeOverlapDisplay(const OEShapeQueryDisplay &refdisp,
                      const OEChem::OEMolBase &fitmol,
                      const OEColorOverlapDisplayOptions &copts)

OEShapeOverlapDisplay(const OEShapeQueryDisplay &refdisp,
                      const OEChem::OEMolBase &fitmol,
                      const OEShapeOverlapDisplayOptions &sopts)

OEShapeOverlapDisplay(const OEShapeQueryDisplay &refdisp,
                      const OEChem::OEMolBase &fitmol,
                      const OEShapeOverlapDisplayOptions &sopts,
                      const OEColorOverlapDisplayOptions &copts)

Constructs an OEShapeOverlapDisplay object with given depiction options.

refdisp
The OEShapeQueryDisplay object that stores the reference molecule of the shape overlap.
fitmol
The 3D molecule that is overlaid to the reference molecule.
copts
The OEColorOverlapDisplayOptions object that defines how the color atom overlap between the reference and the fit molecule is depicted.
sopts
The OEShapeOverlapDisplayOptions object that defines how the shape overlap between the reference and the fit molecule is depicted.

Warning

No overlay is performed to maximize the shape and color overlap between the reference and the fit molecule i.e. the fitmol has to be pre-aligned to the reference molecule stored in the OEShapeQueryDisplay object.

OEShapeOverlapDisplay(const OEShapeOverlapDisplay &rhs)

Copy constructor.

operator=

OEShapeOverlapDisplay &operator=(const OEShapeOverlapDisplay &rhs)

Assignment operator.

GetTitle

std::string GetTitle() const

Returns the title of the molecule the OEShapeOverlapDisplay object was initialized.

IsValid

bool IsValid() const

Returns whether the OEShapeOverlapDisplay object was initialized successfully. If initialization was attempted either with an invalid OEShapeOverlapDisplay object, an empty fit molecule or a fit molecule without 3D coordinates, then this method returns false.