Enum AtomType 

pub enum AtomType {
    CSp3,
    CSp2Alkene,
    CAromatic,
    CCarbonyl,
    NSp,
    NSp2,
    NAromatic,
    NSp3,
    OSp2,
    OSp3,
    OAromatic,
    S,
    SAromatic,
    P,
    H,
    Halogen,
    Other,
}

Atom type for torsion matching based on hybridization and neighbors.

Classifies atoms by element and hybridization state (sp, sp2, sp3, aromatic). Useful for matching chemical patterns and determining properties.

Variants

CSp3

sp3 carbon

CSp2Alkene

sp2 carbon (alkene)

CAromatic

sp2 carbon (aromatic)

CCarbonyl

sp2 carbon (carbonyl/carboxylic)

NSp

sp nitrogen (nitrile/isocyanate)

NSp2

sp2 nitrogen (amide/imine)

NAromatic

sp2 nitrogen (aromatic)

NSp3

sp3 nitrogen (amine)

OSp2

sp2 oxygen (carbonyl)

OSp3

sp3 oxygen (ether/alcohol)

OAromatic

aromatic oxygen (furan, oxazole, isoxazole)

S

sulfur (thioether, sulfoxide, sulfone)

SAromatic

aromatic sulfur (thiophene, thiazole, thiadiazole)

P

phosphorus

H

hydrogen

Halogen

halogen

Other

other/unknown

Trait Implementations

impl Clone for AtomType

fn clone(&self) -> AtomType

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for AtomType

impl Debug for AtomType

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

Formats the value using the given formatter.

impl Eq for AtomType

impl Hash for AtomType

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 AtomType

fn eq(&self, other: &AtomType) -> 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 AtomType