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(opts: OEELFOptions = OEELFOptions()) -> OEELF
OEELF(arg2: OEELF) -> OEELF

Default and copy constructors.

OEELF &operator=(const OEELF &)

The assignment operator.

Assignment operator.

Select

Select(mol: OEMol) -> bool

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