OEConformerBuilder

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

class OEConformerBuilder

This class defines an interface for generating 3D structure 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 then OEOmega for generating a single conformer, as this method does not search for the lowest energy conformer.

The OEConformerBuilder class defines the following public methods:

Constructors

OEConformerBuilder()
OEConformerBuilder(const OEConformerBuilder&)

Default and copy constructors.

operator=

OEConformerBuilder &operator=(const OEConformerBuilder&)

Assignment operator.

Build

bool Build(OEChem::OEMolBase&)
bool Build(OEChem::OEMCMolBase&)

Generates 3D structure of a small molecule. Returns true if the process succeeds.