OEPocketOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until Fall 2021 and may be improved based on user feedback. It is currently available in C++ and Python.

class OEPocketOptions

This class stores the optional parameter sets for pocket finding using OEFindPockets function.

Constructors

OEPocketOptions();
OEPocketOptions(const OEPocketOptions &)=default

Default and copy constructor that constructs a OEPocketOptions object.

operator=

OEPocketOptions &
  operator=(const OEPocketOptions &)=default

Assignment operator.

GetMinSurfaceArea

double GetMinSurfaceArea() const

Returns the minimum surface area for a detected pocket surface. [Default: \(150 \, {Angstrom}^2\)]

GetMaxSurfaceArea

double GetMaxSurfaceArea() const

Returns the maximum surface area for a detected pocket surface. [Default: \(3000 \, {Angstrom}^2\)]

GetBurialFactor

double GetBurialFactor() const

Returns the factor used to distinguish pockets from the general surface. [Default: 1.4]

SetMinSurfaceArea

void SetMinSurfaceArea(double minSurfArea) const

Sets the minimum surface area for a detected pocket surface.

SetMaxSurfaceArea

void SetMaxSurfaceArea(double maxSurfArea) const

Sets the maximum surface area for a detected pocket surface.

SetBurialFactor

void SetBurialFactor(double burialFactor) const

Sets the factor used to distinguish pockets from the general surface.

See also