Crate chematic_rxn 

chematic-rxn — reaction SMILES parser and writer for chematic.

Provides:

• Reaction: reactants, agents, products as Vec<Molecule>.
• parse_reaction: parse a reaction SMILES string "R>>P" or "R>A>P".
• write_reaction: serialize back to reaction SMILES.
• RxnError: parse error type.
• run_reactants: apply a SMIRKS template to reactant molecules.
• TransformError: error type for SMIRKS transformation.
• enumerate_library: combinatorial library enumeration from SMIRKS + fragment sets.

Re-exports

pub use balance::BalanceResult;

pub use balance::balance_check;

pub use enumerate::LibraryConfig;

pub use enumerate::LibraryError;

pub use enumerate::enumerate_library;

pub use enumerate::enumerate_library_2way;

pub use enumerate::enumerate_library_3way;

pub use green::atom_economy;

pub use green::e_factor;

pub use green::pmi_rxn;

pub use green::reaction_mass_efficiency;

pub use query::BatchQueryResults;

pub use query::ReactionPatternLibrary;

pub use query::ReactionQuery;

pub use query::ReactionQueryError;

pub use query::batch_query_reactions;

pub use query::batch_query_with_library;

pub use query::has_reaction_substructure_match;

pub use query::parse_reaction_query;

pub use query::query_reaction;

pub use reaction::Reaction;

pub use reaction::ReactionCenter;

pub use reaction::RxnError;

pub use reaction::find_reaction_center;

pub use reaction::parse_reaction;

pub use reaction::write_reaction;

pub use retro::DEFAULT_TEMPLATES;

pub use retro::RetroClass;

pub use retro::RetroResult;

pub use retro::RetroTemplate;

pub use retro::retro_disconnect;

pub use transform::TransformError;

pub use transform::run_reactants;

pub use transform::run_reactants_strict;

Modules

balance

Reaction atom-balance checking.

enumerate

Combinatorial library enumeration from SMIRKS templates and fragment sets.

green

Green chemistry metrics for reaction efficiency assessment.

query

Reaction SMARTS querying for chemical reaction matching.

reaction

retro

Template-based retrosynthetic disconnection.

transform