OEConformerBuilder

class OEConformerBuilder

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.

Code Examples

• Generating a Single Conformer example

The OEConformerBuilder class defines the following public methods:

• Build

Constructors

OEConformerBuilder()
OEConformerBuilder(const OEConformerBuilder&)

Default and copy constructors.

operator=

OEConformerBuilder &operator=(const OEConformerBuilder&)

Assignment operator.

Build

unsigned Build(OEChem::OEMolBase&) const
unsigned Build(OEChem::OEMCMolBase&) const

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