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
The Theory chapter of the Shape TK manual.
OERenderColorOverlap
functionOERenderShapeOverlap
function
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Code Example
Visualizing Shape and Color Overlap OpenEye Python Cookbook recipe
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.
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.