OEReceptorConstraintFeature¶
class OEReceptorConstraintFeature
OEReceptorConstraintFeature
represents a single custom
docking constraint in a OEReceptor
.
To satisfy a docking constraint a pose must either have:
At least one atom that matches one of the SMARTS patterns returned by
OEReceptorConstraintFeature.GetSmarts
and falls within one of the spheres returned byOEReceptorConstraintFeature.GetSpheres
.At least one heavy atom that falls within one of the spheres returned by
OEReceptorConstraintFeature.GetSpheres
, if theOEReceptorConstraintFeature
has no SMARTS patterns.
Constructor¶
OEReceptorConstraintFeature()
OEReceptorConstraintFeature(const OEReceptorConstraintFeature&)
Default and copy constructors.
operator=¶
OEReceptorConstraintFeature& operator=(const OEReceptorConstraintFeature&)
Assignment operator.
GetFeatureSpheres¶
OESystem::OEIterBase<const OEMath::OESphere>* GetFeatureSpheres()
OESystem::OEIterBase< OEMath::OESphere>* GetFeatureSpheres()
Returns all spheres associated with this custom constraint feature.
AddNewSphere¶
OEMath::OESphere* AddNewSphere()
OEMath::OESphere* AddNewSphere(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.
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
.
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.