chematic-rxn 0.4.26

Reaction SMILES/SMIRKS parser and writer for chematic — pure-Rust RDKit alternative
Documentation 
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#![forbid(unsafe_code)]
//! `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.

pub mod balance;
pub mod enumerate;
pub mod green;
pub mod query;
pub mod reaction;
pub mod retro;
pub mod transform;

pub use balance::{BalanceResult, balance_check};
pub use enumerate::{
    LibraryConfig, LibraryError, enumerate_library, enumerate_library_2way, enumerate_library_3way,
};
pub use green::{atom_economy, e_factor, pmi_rxn, reaction_mass_efficiency};
pub use query::{
    BatchQueryResults, ReactionPatternLibrary, ReactionQuery, ReactionQueryError,
    batch_query_reactions, batch_query_with_library, has_reaction_substructure_match,
    parse_reaction_query, query_reaction,
};
pub use reaction::{
    Reaction, ReactionCenter, RxnError, find_reaction_center, parse_reaction, write_reaction,
};
pub use retro::{DEFAULT_TEMPLATES, RetroClass, RetroResult, RetroTemplate, retro_disconnect};
pub use transform::{TransformError, run_reactants, run_reactants_strict};