OEMolBuilder

class OEMolBuilder : public OEBuilderBase

This class defines an interface for generating an initial 3D structure of a molecule by connecting pregenerated fragment coordinates that constitute the molecule. Building the 3D structure of a molecule with this builder is fast when all the fragments constituting a molecule are available in the fragment library associated with the builder. This builder makes no effort to obtain a low energy conformer of the molecule.

Constructors

OEMolBuilder(argOpts: OEMolBuilderOptions = OEMolBuilderOptions()) -> OEMolBuilder
OEMolBuilder(arg2: OEMolBuilder) -> OEMolBuilder

Default and copy constructors.

Build

Build(mol: OEMol, fixOpts: OEConfFixOptions = OEConfFixOptions()) -> int

Generates a 3D structure for a molecule. Returns OEOmegaReturnCode_Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace. The second argument provided with appropriate options can be used to fix part of a molecule structure to predefined coordinates.

GetOptions

GetOptions() -> OEMolBuilderOptions

See the SetOptions method.

Prep

Prep(mol: OEMol) -> int

Prepares molecules for 3D structure generation. Returns OEOmegaReturnCode_Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace.

A call to the OEMolBuilder.Prep is not required before calling OEMolBuilder.Build; however, it is useful in determining if some of the pre-conditions are met for building.

SetOptions

SetOptions(argOpts: OEMolBuilderOptions) -> None

Sets options for building the molecule’s 3D structures.