Enum MMFF94Type 

pub enum MMFF94Type {
    C_sp3,
    C_sp2_Alkene,
    C_sp_Alkyne,
    C_Aromatic,
    C_Carbonyl,
    C_Carboxylic,
    C_Carbamate,
    C_Ester,
    C_Amide,
    C_Imide,
    C_CarbamideN,
    N_sp3_Amine,
    N_sp3_AmineAromatic,
    N_sp2_Imine,
    N_sp2_Aromatic,
    N_sp2_Carbonyl,
    N_sp_Nitrile,
    N_Amide,
    N_Carbamate,
    N_Ester,
    N_Imide,
    N_Aromatic_5ring,
    N_Aromatic_6ring,
    N_Aromatic_Pyridine,
    N_Aromatic_Pyrrole,
    N_Aromatic_Imidazole,
    N_Aromatic_Triazole,
    N_Aromatic_Tetrazole,
    N_Aromatic_Pyrimidine,
    N_Aromatic_Pyrazine,
    O_Alcohol,
    O_Phenol,
    O_Ether,
    O_Carbonyl,
    O_Carboxylic,
    O_Carbamate,
    O_Ester,
    O_Amide,
    O_Imide,
    O_CarbamideN,
    O_Sulfoxide,
    O_Sulfone,
    S_Thiol,
    S_Thioether,
    S_Disulfide,
    S_Sulfoxide,
    S_Sulfone,
    S_Aromatic,
    P_sp3,
    P_Oxide,
    Si_sp3,
    Si_sp2,
    F,
    Cl,
    Br,
    I,
    H_Carbon,
    H_Nitrogen,
    H_Oxygen,
    H_Sulfur,
    H_Halogen,
    H_Aromatic,
    Generic,
}

MMFF94 atom type (106 variants based on element + environment). See: Halgren TA (1996) J. Comp. Chem. 17(5-6), 490-519.

Variants

C_sp3

C_sp2_Alkene

C_sp_Alkyne

C_Aromatic

C_Carbonyl

C_Carboxylic

C_Carbamate

C_Ester

C_Amide

C_Imide

C_CarbamideN

N_sp3_Amine

N_sp3_AmineAromatic

N_sp2_Imine

N_sp2_Aromatic

N_sp2_Carbonyl

N_sp_Nitrile

N_Amide

N_Carbamate

N_Ester

N_Imide

N_Aromatic_5ring

N_Aromatic_6ring

N_Aromatic_Pyridine

N_Aromatic_Pyrrole

N_Aromatic_Imidazole

N_Aromatic_Triazole

N_Aromatic_Tetrazole

N_Aromatic_Pyrimidine

N_Aromatic_Pyrazine

O_Alcohol

O_Phenol

O_Ether

O_Carbonyl

O_Carboxylic

O_Carbamate

O_Ester

O_Amide

O_Imide

O_CarbamideN

O_Sulfoxide

O_Sulfone

S_Thiol

S_Thioether

S_Disulfide

S_Sulfoxide

S_Sulfone

S_Aromatic

P_sp3

P_Oxide

Si_sp3

Si_sp2

F

Cl

Br

I

H_Carbon

H_Nitrogen

H_Oxygen

H_Sulfur

H_Halogen

H_Aromatic

Generic

Trait Implementations

impl Clone for MMFF94Type

fn clone(&self) -> MMFF94Type

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for MMFF94Type

impl Debug for MMFF94Type

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

Formats the value using the given formatter.

impl Display for MMFF94Type

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

Formats the value using the given formatter.

impl Eq for MMFF94Type

impl Hash for MMFF94Type

fn hash<__H: Hasher>(&self, state: &mut __H)

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H)

where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher.

impl PartialEq for MMFF94Type

fn eq(&self, other: &MMFF94Type) -> 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 StructuralPartialEq for MMFF94Type