OEReceptorConstraintFeature

class OEReceptorConstraintFeature

OEReceptorConstraintFeature represents a single custom docking constraint in a OEReceptor.

To satisfy a docking constraint a pose must either have:

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

Constructor

OEReceptorConstraintFeature()
OEReceptorConstraintFeature(const OEReceptorConstraintFeature&)

Default and copy constructors.

operator=

OEReceptorConstraintFeature& operator=(const OEReceptorConstraintFeature&)

Assignment operator.

GetSpheres

OESystem::OEIterBase<const OEMath::OESphere>* GetSpheres()
OESystem::OEIterBase<      OEMath::OESphere>* GetSpheres()

Returns all spheres associated with this custom constraint feature.

AddSphere

OEMath::OESphere* AddSphere()
OEMath::OESphere* AddSphere(const OEMath::OESphere& sph)

Adds an OESphere 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 OESphere held by this class. Note that after this call sph will no longer point to a valid OESphere object.

NumSpheres

unsigned int 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 OEReceptorConstraintFeature.

AddSmarts

bool AddSmarts(const std::string& smarts)

Adds a SMARTS pattern to this OEReceptorConstraintFeature.

DeleteSmarts

bool DeleteSmarts(const std::string& smarts)

Deletes the specified SMARTS pattern from this OEReceptorConstraintFeature.

NumSmarts

unsigned int NumSmarts() const

Returns the number of SMARTS patterns held by this OEReceptorConstraintFeature.

ClearSmarts

bool ClearSmarts()

Deletes all SMARTS patterns associated with this OEReceptorConstraintFeature.

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 OEReceptorConstraintFeature. Note that the memory returned by this function is not owned by this class, and is the responsibility of the calling function.