Module molecule

Graph-theoretic description of a molecule.

This module provides functions for fragmenting and joining partial molecules. It is not possible to manually construct a molecule. You can only construct a molecule by parsing a .mol file

Structs

Atom

Atoms are the vertices of a Molecule graph.

Molecule

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

ParseBondError

Thrown when from::<usize>() does not recieve a 1, 2, or 3.

ParseElementError

Thrown by Element::from_str if the string does not represent a chemical element.

Enums

Bond

Bonds are the edges of a Molecule graph.

Element

Represents a chemical element.

Functions

isomorphic_subgraphs_of

Return vector containing isomorphic subgraphs if pattern is isomorphic to a subgraph of target