This class defines an interface for generating 3D structures of small molecules. This class differs from OEMolBuilder in that it makes an effort to ensure that the generated conformer is clash free. However, this is faster than OEOmega for generating a single conformer, as this method does not search for the lowest energy conformer.
Generating a Single Conformer example
- The OEConformerBuilder class defines the following public methods:
OEConformerBuilder() OEConformerBuilder(const OEConformerBuilder&)
Default and copy constructors.
OEConformerBuilder &operator=(const OEConformerBuilder&)
unsigned Build(OEChem::OEMolBase&) const unsigned Build(OEChem::OEMCMolBase&) const
Generates a 3D structure of a small molecule. Returns
the process succeeds, otherwise returns an error code from the