Crate chematic_smarts 

chematic-smarts — SMARTS query language and VF2 subgraph isomorphism.

Usage

// (doc example omitted — requires chematic-smiles)

Re-exports

pub use cache::SmartsCache;

pub use cache::named_pattern;

pub use cx::CxQueryAtomProp;

pub use cx::CxSmarts;

pub use cx::parse_cxsmarts;

pub use match_vf2::MatchConfig;

pub use match_vf2::find_matches;

pub use match_vf2::find_matches_with_config;

pub use match_vf2::find_matches_with_rings;

pub use match_vf2::find_matches_with_rings_and_config;

pub use mcs::AtomCompare;

pub use mcs::BondCompare;

pub use mcs::McsConfig;

pub use mcs::find_mcs;

pub use mcs::find_mcs_with_config;

pub use parser::SmartsError;

pub use parser::parse_smarts;

pub use query::AtomPrimitive;

pub use query::AtomQuery;

pub use query::BondPrimitive;

pub use query::BondQuery;

pub use query::QueryAtom;

pub use query::QueryBond;

pub use query::QueryMolecule;

Modules

cache

SMARTS compilation cache — avoids re-parsing repeated SMARTS strings.

cx

Minimal CXSMARTS wrapper.

match_vf2

VF2 subgraph isomorphism: find all embeddings of a QueryMolecule in a target Molecule.

mcs

Maximum Common Substructure (MCS) search using the McGregor connected-growth algorithm.

parser

SMARTS parser: converts a SMARTS string into a QueryMolecule.

query

QueryMolecule: typed representation of a SMARTS pattern graph.