OEFragBuilderOptions

class OEFragBuilderOptions : public OESystem::OEOptions

This class provides an interface to set up options required for generating fragment coordinates for different types of fragments. A fragment is a building block that is used for initial 3D structure generation of molecules.

See also

Code Examples

Making a Fragment Library example

The OEFragBuilderOptions class defines the following public methods:

GetForceField and SetForceField
GetMacroCycOptions and SetMacroCycOptions
GetNonRingOptions and SetNonRingOptions
GetRingOptions and SetRingOptions

Constructors

OEFragBuilderOptions(argMode: int) -> OEFragBuilderOptions

The mode parameter defines the fragment build modes from the OEFragBuilderMode namespace. Default: OEFragBuilderMode_Default

See also

OEFragBuilderMode namespace

OEFragBuilderOptions(arg2: OEFragBuilderOptions) -> OEFragBuilderOptions

Copy constructor.

GetForceField

GetForceField() -> OEForceField

See the SetForceField method.

GetMacroCycOptions

GetMacroCycOptions() -> OEFragOptions

See the SetMacroCycOptions method.

GetNonRingOptions

GetNonRingOptions() -> OEFragOptions

See the SetNonRingOptions method.

GetRingOptions

GetRingOptions() -> OERingFragOptions

See the SetRingOptions method.

SetForceField

SetForceField(value: int) -> bool
SetForceField(value: str) -> bool
SetForceField(value: oeistream) -> bool
SetForceField(value: OEForceField) -> bool

Sets the force field used for torsion driving. The first overload takes an unsigned from the OEMMFFSheffieldFFType namespace, and the second overload takes corresponding string values. Method returns false when the invalid selection is chosen, true otherwise. Default: OEMMFFSheffieldFFType_MMFF_NOESTAT

SetMacroCycOptions

SetMacroCycOptions(opts: OEFragOptions) -> None

Sets options related to building macrocycle fragments.

See also

OEFragOptions class

SetNonRingOptions

SetNonRingOptions(opts: OEFragOptions) -> None

Sets options related to building general fragments that are not rings.

See also

OEFragOptions class

SetRingOptions

SetRingOptions(opts: OERingFragOptions) -> None

Sets options related to building ring fragments.

See also

OERingFragOptions class