Enum Mmff94Variant 

pub enum Mmff94Variant {
    Mmff94,
    Mmff94s,
}

MMFF94 variant: original (dynamics) or static (energy minimization).

MMFF94s uses modified out-of-plane bending and torsion parameters optimized for static structures (crystal geometries), while MMFF94 is optimized for molecular dynamics simulations.

Variants

Mmff94

Original MMFF94 (Halgren 1996) — optimized for dynamics.

Mmff94s

MMFF94s — static variant with modified OOP and torsion parameters.

Trait Implementations

impl Clone for Mmff94Variant

fn clone(&self) -> Mmff94Variant

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Mmff94Variant

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

Formats the value using the given formatter.

impl PartialEq for Mmff94Variant

fn eq(&self, other: &Mmff94Variant) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Copy for Mmff94Variant

impl Eq for Mmff94Variant

impl StructuralPartialEq for Mmff94Variant