Crate chematic 

chematic — Pure-Rust Cheminformatics

chematic is a comprehensive cheminformatics toolkit written entirely in Rust with zero C/C++ dependencies. It runs in browsers via WebAssembly, in serverless functions, and in native Rust applications — all from the same codebase.

Feature highlights

Capability	Crate	Key API
SMILES parsing & writing	smiles	smiles::parse
SMARTS substructure search	smarts	smarts::find_matches
Maximum common substructure	smarts	smarts::find_mcs
2D SVG depiction	depict	depict::depict_svg
SDF / MOL V2000 + V3000 I/O	mol	mol::parse_mol, mol::parse_mol_v3000
CIP stereochemistry (R/S, E/Z)	perception	perception::assign_stereo_from_2d
Fingerprints (ECFP4/6, FCFP, MACCS, AtomPair)	fp	fp::ecfp4, [fp::maccs]
Tanimoto / Dice similarity	fp	fp::BitVec2048::tanimoto
Molecular descriptors (LogP, TPSA, MW, …)	chem	chem::logp_crippen, chem::tpsa
Exact / monoisotopic mass	chem	chem::exact_mass
Isotope distribution	chem	[chem::isotope_distribution]
Bemis–Murcko scaffold	chem	chem::murcko_scaffold
Structure standardization & salt stripping	chem	[chem::standardize], chem::largest_fragment
Canonical tautomers	chem	chem::canonical_tautomer
Reaction SMILES parsing	rxn	rxn::parse_reaction
SMIRKS template application	rxn	rxn::run_reactants
3D coordinate generation	threed	threed::generate_coords
XYZ / PDB I/O	threed	threed::parse_xyz, threed::parse_pdb_atoms
UFF-derived geometry minimization	threed	[threed::minimize]

Quick start

Add to Cargo.toml:

[dependencies]
chematic = { version = "0.1", features = ["full"] }

Parse a molecule and compute properties:

use chematic::smiles;
use chematic::chem;
use chematic::depict;

let mol = smiles::parse("CC(=O)Oc1ccccc1C(=O)O").unwrap(); // aspirin
println!("MW:   {:.3}", chem::molecular_weight(&mol));
println!("LogP: {:.3}", chem::logp_crippen(&mol));
println!("TPSA: {:.1}", chem::tpsa(&mol));
let svg = depict::depict_svg(&mol);

Feature flags

Flag	Includes
smiles	SMILES parser + core molecule graph
perception	Aromaticity, ring perception, stereochemistry
mol	SDF / MOL V2000 + V3000 read/write
depict	2D layout + SVG rendering
fp	ECFP, FCFP, MACCS, AtomPair fingerprints
chem	Descriptors, LogP, TPSA, scaffolds, standardization
smarts	SMARTS parser, substructure search, MCS
rxn	Reaction SMILES, SMIRKS transforms
threed	3D coordinates, UFF minimization, XYZ/PDB I/O
full	All of the above

Re-exports

pub use chematic_core as core;

pub use chematic_smiles as smiles;

pub use chematic_perception as perception;

pub use chematic_mol as mol;

pub use chematic_depict as depict;

pub use chematic_fp as fp;

pub use chematic_chem as chem;

pub use chematic_smarts as smarts;

pub use chematic_rxn as rxn;

pub use chematic_3d as threed;

pub use chematic_iupac as iupac;