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:

1. 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.

2. 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

virtual OESystem::OEIterBase<const OESphereBase>* GetSpheres() = 0
virtual OESystem::OEIterBase<      OESphereBase>* GetSpheres() = 0

Returns all spheres associated with this custom constraint feature.

AddSphere

virtual OESphereBase* AddSphere() = 0
virtual OESphereBase* AddSphere(const OESphereBase& sph) = 0

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

virtual bool DeleteSphere(const OESphereBase* sph) = 0

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

NumSpheres

virtual unsigned int NumSpheres() const = 0

Returns the number of spheres held by this object.

ClearSpheres

virtual bool ClearSpheres() = 0

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

GetSmarts

virtual OESystem::OEIterBase<const std::string>* GetSmarts() const = 0
virtual OESystem::OEIterBase<      std::string>* GetSmarts()       = 0

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

AddSmarts

virtual bool AddSmarts(std::string smarts) = 0

Adds a SMARTS pattern to this OEFeature.

DeleteSmarts

virtual bool DeleteSmarts(std::string smarts) = 0

Deletes the specified SMARTS pattern from this OEFeature.

NumSmarts

virtual unsigned int NumSmarts() const = 0

Returns the number of SMARTS patterns held by this OEFeature.

ClearSmarts

virtual bool ClearSmarts() = 0

Deletes all SMARTS patterns associated with this OEFeature.

SetFeatureName

virtual void SetFeatureName(std::string) = 0

Sets the name of this feature.

GetFeatureName

virtual std::string GetFeatureName() const = 0

Returns the name of the feature.

SetEnabled

virtual void SetEnabled(bool enabled) = 0

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

GetEnabled

virtual bool GetEnabled() const = 0

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

CreateCopy

virtual OEFeature* CreateCopy() const = 0

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.