Struct Molecule

pub struct Molecule { /* private fields */ }

A molecule is a simple, loopless graph where nodes are elements and edges are bonds.

Assembly theory literature ignores hydrogen atoms by default. Molecules can hydrogen atoms inserted into them, but by default are constructed without hydrogen atoms or bonds to hydrogen atoms.

Implementations

impl Molecule

pub fn join( &self, other: &Molecule, on: impl IntoIterator<Item = (NodeIndex<u32>, NodeIndex<u32>)>, ) -> Option<Molecule>

Join self with other on on

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

Return true if self is isomorphic to other

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

Return true if self is a subgraph of other

pub fn enumerate_subgraphs( &self, ) -> impl Iterator<Item = BTreeSet<NodeIndex<u32>>>

Return set of all subgraphs of self as an iterable data structure

pub fn is_malformed(&self) -> bool

Return true if self is not formed in a valid way

In particular, a molecule is considered to be malformed if it contains multiple edges between the same source and destinations, or if there are edges from a source to itself

pub fn matches(&self) -> impl Iterator<Item = (BitSet, BitSet)>

Return an iterator of bitsets from self containing all duplicate and non-overlapping pairs of isomorphic subgraphs

pub fn partitions( &self, ) -> Option<impl Iterator<Item = (Molecule, Molecule)> + '_>

Returns all ways to partition self as an iterable data structure of molecule pairs

pub fn single_bond() -> Self

Returns isolated single bond as a molecule.

pub fn double_bond() -> Self

Returns isolated double bond as a molecule.

pub fn is_basic_unit(&self) -> bool

Return true if and only if self is a single or double bond

pub fn info(&self) -> String

Pretty-printable string representation of self

Trait Implementations

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.