Struct gchemol_core::Bond

pub struct Bond {
    pub properties: PropertyStore,
    /* private fields */
}

There is a chemical bond between two atoms or groups of atoms in the case that the forces acting between them are such as to lead to the formation of an aggregate with sufficient stability to make it convenient for the chemist to consider it as an independent ‘molecular species’.

Reference

https://goldbook.iupac.org/html/B/B00697.html

Fields

properties: PropertyStore

Arbitrary property stored in key-value pair. Key is a string type, but it is the responsibility of the user to correctly interpret the value.

Implementations

impl Bond

Bond constructors

pub fn single() -> Self

Create a single bond

pub fn double() -> Self

Create a double bond

pub fn triple() -> Self

Create a triple bond

pub fn aromatic() -> Self

Create an aromatic bond

pub fn partial() -> Self

Create a weak bond

pub fn quadruple() -> Self

Create a quadruple bond

pub fn dummy() -> Self

Create a dummy bond

impl Bond

Basic methods for Bond

pub fn kind(&self) -> BondKind

Returns bond kind/type.

pub fn set_kind(&mut self, k: BondKind)

Change bond kind/type.

pub fn set_order(&mut self, o: f64)

Change current bond order to o.

pub fn set_label<T: Into<String>>(&mut self, l: T)

Change bond label.

pub fn label(&self) -> &str

Returns bond label.

pub fn is_dummy(&self) -> bool

Return true if Bond is a dummy bond.

pub fn is_single(&self) -> bool

Return true if Bond is a single bond.

pub fn is_double(&self) -> bool

Return true if Bond is a double bond.

pub fn order(&self) -> f64

Return bond order

Trait Implementations

impl Clone for Bond

fn clone(&self) -> Bond

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Bond

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

Formats the value using the given formatter.

impl Default for Bond

default Bond constructor

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for Bond

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for Bond

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>where __S: Serializer,

Serialize this value into the given Serde serializer.