OEFeature

class OEFeature

OEFeature is a pure virtual class that defines a single custom docking constraint used by OEDock.

OEFeature objects are created by the OECustomConstraints class (see OECustomConstraints::AddFeature).

To satisfy a docking constraint a pose must either have:

At least one atom that matches one of the SMARTS patterns returned by OEFeature::GetSmarts and falls within one of the spheres returned by OEFeature::GetSpheres.
At least one heavy atom that falls within one of the spheres returned by OEFeature::GetSpheres, if the OEFeature has no SMARTS patterns.

operator=

OEFeature& operator=(const OEFeature&)

Assignment operator.

Destructor

virtual ~OEFeature() {}

Destructor.

GetSpheres

OESystem::OEIterBase<const OESphereBase>* GetSpheres() const
OESystem::OEIterBase<OESphereBase>* GetSpheres()

Returns all spheres associated with this custom constraint feature.

AddSphere

OESphereBase* AddSphere()
OESphereBase* AddSphere(const OESphereBase& sph)

Adds an OESphereBase object to this class. If sph is passed the created sphere will be a copy of sph otherwise a default constructed sphere will be created.

Note that the returned memory is owned by this class and will be destroyed by the destructor of this class.

DeleteSphere

bool DeleteSphere(const OEMath::OESphere* sph)

Deletes a OESphereBase held by this class. Note that after this call sph will no longer point to a valid OESphereBase object.

NumSpheres

unsigned NumSpheres() const

Returns the number of spheres held by this object.

ClearSpheres

bool ClearSpheres()

Returns this object to its default constructed state. Deleting all spheres and SMARTS patterns it currently holds.

GetSmarts

OESystem::OEIterBase<const std::string>* GetSmarts() const
OESystem::OEIterBase<std::string>* GetSmarts()

Returns an iterator over all SMARTS patterns associated with this OEFeature.

AddSmarts

bool AddSmarts(const std::string& smarts)

Adds a SMARTS pattern to this OEFeature.

DeleteSmarts

bool DeleteSmarts(const std::string& smarts)

Deletes the specified SMARTS pattern from this OEFeature.

NumSmarts

unsigned NumSmarts() const

Returns the number of SMARTS patterns held by this OEFeature.

ClearSmarts

bool ClearSmarts()

Deletes all SMARTS patterns associated with this OEFeature.

SetFeatureName

void SetFeatureName(const std::string&)

Sets the name of this feature.

GetFeatureName

std::string GetFeatureName() const

Returns the name of the feature.

SetEnabled

void SetEnabled(const bool enabled)

Sets whether this feature is enabled or not. If the feature is disabled the constraint will be ignored during the docking process.

GetEnabled

bool GetEnabled() const

Returns whether this feature is enabled. If this function returns false this constraint will be ignored during the docking process.

CreateCopy

OEReceptorConstraintFeature* CreateCopy() const

Creates a copy of this OEFeature. Note that the memory returned by this function is not owned by this class, and is the responsibility of the calling function.