OEMolBuilder¶
class OEMolBuilder : public OEBuilderBase
This class defines an interface for generating an initial 3D structure of a molecule, by connecting pre-generated 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 fraglib associated with the builder. This builder makes no effort to obtain a low energy conformer of the molecule.
See also
- OEMolBuilderOptions class
- OEConfFixOptions class
- The following methods are publicly inherited from OEBuilderBase:
- The OEMolBuilder class defines the following public methods:
Constructors¶
OEMolBuilder()
OEMolBuilder(const OEMolBuilderOptions&)
OEMolBuilder(const OEMolBuilder&)
Default and copy constructors.
Build¶
unsigned Build(OEChem::OEMCMolBase&) const
unsigned Build(OEChem::OEMCMolBase&, const OEConfFixOptions&) const
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.
See also
- OEConfFixOptions class
Prep¶
unsigned Prep(OEChem::OEMCMolBase& mol) const
Prepares molecule 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 is useful in determining if some of the pre-conditions are met for building.
SetOptions¶
void SetOptions(const OEMolBuilderOptions&)
Sets options for building the molecule 3D-structures.
See also
- OEMolBuilderOptions class