OEMacrocycleBuilder

class OEMacrocycleBuilder

This class defines an interface for generating 3D structures of macrocyclic molecules. Macrocycle structures are generated by first creating an initial structure using distance geometry, followed by a force field based refinement of the structure.

See also

• OEMacrocycleBuilderOptions class

Code Examples

• Generating a Single Macrocycle Conformer example

The OEMacrocycleBuilder class defines the following public methods:

• Build

• GetOptions and SetOptions

Constructors

OEMacrocycleBuilder(argOpts: OEMacrocycleBuilderOptions = OEMacrocycleBuilderOptions()) -> OEMacrocycleBuilder
OEMacrocycleBuilder(arg2: OEMacrocycleBuilder) -> OEMacrocycleBuilder

Default and copy constructors.

Build

Build(mol: Union[OEGraphMol,OEQMol]) -> int
Build(mol: OEMol) -> int

Generates a 3D structure for a macrocycle molecule. Returns OEOmegaReturnCode_Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace.

GetOptions

GetOptions() -> OEMacrocycleBuilderOptions

See the SetOptions method.

SetOptions

SetOptions(argOpts: OEMacrocycleBuilderOptions) -> None

Sets options for building the molecule 3D structures.

See also

• OEMacrocycleBuilderOptions class