Struct BondRecord 

pub struct BondRecord {
    pub atom_a: AtomIndex,
    pub atom_b: AtomIndex,
    pub order: BondOrder,
    pub provenance: BondProvenance,
    pub kind: OptionalSymbol,
}

One bond before it is packed into columns.

Fields

atom_a: AtomIndex

First atom endpoint.

atom_b: AtomIndex

Second atom endpoint.

order: BondOrder

Chemical order.

provenance: BondProvenance

Source of this assignment.

kind: OptionalSymbol

The connection’s own classification, as the source recorded it, interned in the dictionary that owns this record.

This is the deposited connectivity kind — covale, disulf, metalc, modres, or a source-defined refinement — and it is independent of order and of provenance. A metal coordination bond and a covalent one can share an order and still mean different chemistry, so a consumer that must not treat coordination as an ordinary covalent edge reads this field rather than inferring from the atom names.

An identifier means something only against the structure whose dictionary issued it. Copying one into a structure with an independent dictionary is invalid; the merge and transfer paths remap it, and NONE means the source recorded no classification at all, which is not the same as any particular class.

Implementations

impl BondRecord

pub fn is_metal_coordination(&self, dictionary: &Interner) -> bool

Whether the source explicitly classifies this edge as metal coordination. An absent or unknown class is not evidence of coordination; elements, bond order and provenance never substitute for the deposited class.

pub const fn unclassified( atom_a: AtomIndex, atom_b: AtomIndex, order: BondOrder, provenance: BondProvenance, ) -> BondRecord

A record whose source recorded no connection classification.

Most producers infer connectivity from chemistry or from distances and have no deposited conn_type_id to carry; this states that absence rather than picking a class.

Trait Implementations

impl Clone for BondRecord

fn clone(&self) -> BondRecord

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for BondRecord

impl Debug for BondRecord

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

Formats the value using the given formatter.

impl Eq for BondRecord

impl PartialEq for BondRecord

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

Equality operator ==.

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

Inequality operator !=.

impl StructuralPartialEq for BondRecord