OEReceptorConstraintFeature

class OEReceptorConstraintFeature

OEBio_OEReceptorConstraintFeature represents a single custom docking constraint in an OEReceptor.

To satisfy a docking constraint a pose must either have:

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

Constructor

OEReceptorConstraintFeature() -> OEReceptorConstraintFeature
OEReceptorConstraintFeature(arg2: OEReceptorConstraintFeature) -> OEReceptorConstraintFeature

Default and copy constructors.

GetFeatureSpheres

GetFeatureSpheres() -> Iterable[OESphere]

Returns all spheres associated with this custom constraint feature.

AddNewSphere

AddNewSphere() -> OESphere
AddNewSphere(arg2: OESphere) -> OESphere

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

DeleteSphere(arg2: OESphere) -> bool

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

NumSpheres

NumSpheres() -> int

Returns the number of spheres held by this object.

ClearSpheres

ClearSpheres() -> bool

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

GetSmarts

GetSmarts() -> Iterable[str]

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

AddSmarts

AddSmarts(Smarts: str) -> bool

Adds a SMARTS pattern to this OEReceptorConstraintFeature.

DeleteSmarts

DeleteSmarts(smarts: str) -> bool

Deletes the specified SMARTS pattern from this OEReceptorConstraintFeature.

NumSmarts

NumSmarts() -> int

Returns the number of SMARTS patterns held by this OEReceptorConstraintFeature.

ClearSmarts

ClearSmarts() -> bool

Deletes all SMARTS patterns associated with this OEReceptorConstraintFeature.

SetFeatureName

SetFeatureName(arg2: str) -> None

Sets the name of this feature.

GetFeatureName

GetFeatureName() -> str

Returns the name of the feature.

SetEnabled

SetEnabled(enabled: bool) -> None

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

GetEnabled

GetEnabled() -> bool

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

CreateCopy

CreateCopy() -> OEReceptorConstraintFeature

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.