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 by OEReceptorConstraintFeature.GetSpheres.
- At least one heavy atom that falls within one of the spheres returned by OEReceptorConstraintFeature.GetSpheres, if the OEReceptorConstraintFeature has no SMARTS patterns.
OEReceptorConstraintFeature() OEReceptorConstraintFeature(const OEReceptorConstraintFeature&)
Default and copy constructors.
OEReceptorConstraintFeature& operator=(const OEReceptorConstraintFeature&)
OESystem::OEIterBase<const OEMath::OESphere>* GetSpheres() OESystem::OEIterBase< OEMath::OESphere>* GetSpheres()
Returns all spheres associated with this custom constraint feature.
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.
bool DeleteSphere(const OEMath::OESphere* sph)
unsigned int NumSpheres() const
Returns the number of spheres held by this object.
Returns this object to its default constructed state. Deleting all spheres and SMARTS patterns it currently holds.
OESystem::OEIterBase<const std::string>* GetSmarts() const OESystem::OEIterBase< std::string>* GetSmarts()
Returns an iterator over all SMARTS patterns associated with this OEReceptorConstraintFeature.
bool AddSmarts(const std::string& smarts)
Adds a SMARTS pattern to this OEReceptorConstraintFeature.
bool DeleteSmarts(const std::string& smarts)
Deletes the specified SMARTS pattern from this OEReceptorConstraintFeature.
unsigned int NumSmarts() const
Returns the number of SMARTS patterns held by this OEReceptorConstraintFeature.
Deletes all SMARTS patterns associated with this OEReceptorConstraintFeature.
void SetFeatureName(const std::string&)
Sets the name of this feature.
std::string GetFeatureName() const
Returns the name of the feature.
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.
bool GetEnabled() const
Returns whether this feature is enabled. If this function returns false this constraint will be ignored during the docking process.