Struct SmirksTransform 

pub struct SmirksTransform {
    pub reactant_smarts: Vec<String>,
    pub product_smarts: Vec<String>,
    pub atom_map: HashMap<usize, usize>,
    pub bond_changes: Vec<BondChange>,
    pub smirks: String,
}

A parsed SMIRKS reaction transform.

Fields

reactant_smarts: Vec<String>

Reactant SMARTS pattern(s).

product_smarts: Vec<String>

Product SMARTS pattern(s).

atom_map: HashMap<usize, usize>

Atom map: reactant_atom_map_num → product_atom_map_num.

bond_changes: Vec<BondChange>

Bond changes: (atom_map1, atom_map2, old_order, new_order).

smirks: String

Original SMIRKS string.

Trait Implementations

impl Clone for SmirksTransform

fn clone(&self) -> SmirksTransform

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for SmirksTransform

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for SmirksTransform

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for SmirksTransform

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

where __S: Serializer,

Serialize this value into the given Serde serializer.