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chematic

Pure-Rust cheminformatics for Python — no C/C++ dependencies, WASM-native, 190+ descriptors.

CI PyPI crates.io

import chematic

mol = chematic.from_smiles("CC(=O)Oc1ccccc1C(=O)O")  # aspirin
print(mol.mw, mol.logp, mol.tpsa)   # 180.16  1.31  63.6
print(mol.lipinski_passes)           # True
print(mol.admet())                   # BBB, Caco-2, hERG, CYP3A4 in one call

Why chematic?

chematic RDKit
Install pip install chematic conda or complex build
C/C++ deps Zero Required
WASM Yes (504 KB) No (30–50 MB)
pKa prediction Built-in External tool
ADMET profile Built-in External tool
Pure Python wheel Yes No

Features

  • SMILES / SDF / MOL / InChI parsing and writing
  • 190+ molecular descriptors (MW, LogP, TPSA, QED, SA Score, pKa, ADMET …)
  • Fingerprints: ECFP4/6, FCFP4/6, MACCS, AtomPair, Torsion, Layered
  • SMARTS substructure search with full recursive SMARTS support
  • Reactions: SMIRKS application, reaction SMARTS matching, MDL RXN I/O
  • Standardisation: salt removal, charge neutralisation, tautomer normalisation
  • Scaffolds: Murcko, generic Murcko, BRICS fragmentation
  • 3D: distance geometry, UFF/MMFF94 minimisation, SASA, conformer ensembles
  • Visualisation: 2D SVG with CPK colours, atom highlighting, grid depiction
  • Bulk / parallel: Rayon-powered batch descriptors, fingerprint matrices, similarity search
  • LSH index: approximate nearest-neighbour search for large libraries
  • mol.describe(): natural-language property summary for LLM / MCP agents
  • mol.diff(other): element-level and descriptor-level structural diff

Installation

pip install chematic

Requires Python ≥ 3.8. No conda, no RDKit, no C compiler needed.