Enum ConformerForceField 

pub enum ConformerForceField {
    Dreiding,
    Mmff94,
}

Force field used for geometry minimization during conformer ensemble generation.

Variants

Dreiding

DREIDING: fast, suitable for large-scale screening.

Mmff94

MMFF94 (Halgren 1996): higher accuracy for drug-like molecules. Slower than DREIDING but produces better geometries.

Trait Implementations

impl Clone for ConformerForceField

fn clone(&self) -> ConformerForceField

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for ConformerForceField

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for ConformerForceField

fn default() -> ConformerForceField

Returns the “default value” for a type.