OEELF¶

class OEELF

This class defines an interface to select conformers from a given ensemble, using the electrostatically least-interacting functional group (ELF) technique.

The OEELF class defines the following public methods:

Select

Constructors¶

OEELF(const OEELFOptions& opts = OEELFOptions())
OEELF(const OEELF&)

Default and copy constructors.

operator=¶

OEELF &operator=(const OEELF &)

The assignment operator.

Select¶

bool Select(OEChem::OEMCMolBase& mol) const

Selects the desired ELF population. Method discards the unwanted conformers in the input molecule.