OESinglePoseResult¶
class OESinglePoseResult
This class provides results of a single pose, obtained from OEPosit
calculation.
- The
OESinglePoseResult
class defines the following public methods:
Constructors¶
OESinglePoseResult()
OESinglePoseResult(const OESinglePoseResult&)
Default and copy constructors.
operator=¶
OESinglePoseResult &operator=(const OESinglePoseResult &)
GetDesignUnit¶
const OEBio::OEDesignUnit& GetDesignUnit() constReturns the resulting design unit consisting of the target and the ligand pose.
GetTargetPred¶
OEBio::OEAtomMatchResidue GetTargetPred() const
Returns the residue based OEAtomMatchResidue
predicate used with the corresponding
target mask to generate the receptor. The mask and predicate, can be used with the
OEDesignUnit::GetComponents
method to generate the molecule used in receptor generation.
See also
OEAtomMatchResidue
classOEDesignUnit::GetComponents
method
GetHasClash¶
bool GetHasClash() const
Returns true
if the pose contains clash, false
otherwise. The clash
is defined based on the option used in OEPosit
calculation.
GetNumContacts¶
unsigned GetNumContacts() const
Returns the number of contacts in the pose, based on the clash type
defined during the OEPosit
calculation.
GetNumClashes¶
unsigned GetNumClashes() const
Returns the number of clashes in the pose, based on the clash type
defined during the OEPosit
calculation.
GetPositMethod¶
unsigned GetPositMethod() const
Returns the method used to generate this pose. The Returned values correspond
to OEPositMethod
.
GetProbability¶
double GetProbability() const
Returns the POSIT probability corresponding to this pose.