Struct chembasics::Molecule

pub struct Molecule {
    pub atoms: Vec<(Isotope, Vec<usize>)>,
    pub bonds: Vec<Bond<StructuralBondKind>>,
}

Fields

atoms: Vec<(Isotope, Vec<usize>)>

bonds: Vec<Bond<StructuralBondKind>>

Methods

impl Molecule

pub fn from_smiles(string: &str) -> Result<Molecule, ()>

Trait Implementations

impl AdvancedFormula for Molecule

fn get_empirical_formula(&self) -> EmpiricalFormula

impl BasicMolecule for Molecule

fn get_molecular_weight(&self) -> f32

impl Clone for Molecule

fn clone(&self) -> Molecule

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Molecule

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

Formats the value using the given formatter.

impl Eq for Molecule

impl Hash for Molecule

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, 

Feeds a slice of this type into the given [Hasher].

impl Ord for Molecule

fn cmp(&self, other: &Molecule) -> Ordering

This method returns an Ordering between self and other.

fn max(self, other: Self) -> Self

Compares and returns the maximum of two values.

fn min(self, other: Self) -> Self

Compares and returns the minimum of two values.

fn clamp(self, min: Self, max: Self) -> Self

🔬 This is a nightly-only experimental API. (clamp)

Restrict a value to a certain interval.

impl PartialEq<Molecule> for Molecule

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

This method tests for self and other values to be equal, and is used by ==.

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

This method tests for !=.

impl PartialOrd<Molecule> for Molecule

fn partial_cmp(&self, other: &Molecule) -> Option<Ordering>

This method returns an ordering between self and other values if one exists.

fn lt(&self, other: &Molecule) -> bool

This method tests less than (for self and other) and is used by the < operator.

fn le(&self, other: &Molecule) -> bool

This method tests less than or equal to (for self and other) and is used by the <= operator.

fn gt(&self, other: &Molecule) -> bool

This method tests greater than (for self and other) and is used by the > operator.

fn ge(&self, other: &Molecule) -> bool

This method tests greater than or equal to (for self and other) and is used by the >= operator.

impl StructuralEq for Molecule

impl StructuralPartialEq for Molecule