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:
Constructors¶
OEConformerBuilder()
OEConformerBuilder(const OEConformerBuilder&)
Default and copy constructors.
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.