chematic-rxn 0.1.32

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.

pub mod balance;
pub mod green;
pub mod reaction;
pub mod transform;

pub use balance::{BalanceResult, balance_check};
pub use green::{atom_economy, e_factor, pmi_rxn, reaction_mass_efficiency};
pub use reaction::{Reaction, ReactionCenter, RxnError, find_reaction_center, parse_reaction, write_reaction};
pub use transform::{TransformError, run_reactants};