chematic
GitHub

Research / cite

Use chematic reproducibly

Pin the release, record the inputs and configuration, and cite the exact software version used in your work.

This page describes chematic v1.0.12, released 2026-09-10.

What to record

  • chematic version and the package or repository source
  • input SMILES, files, corpus name, and any preprocessing
  • feature flags, engine options, platform, and runtime version
  • the exact validation or benchmark record used for comparison

Do not treat an unpinned latest package, a partial corpus, or a browser-only smoke test as a general accuracy claim.

Python installation guide →
Browser / WASM guide →

Stable and experimental surfaces

SMILES/SMARTS parsing, core physicochemical descriptors, fingerprints, and 2D depiction are the stable surface described by the current validation record.

3D conformer generation, pKa/ADMET heuristics, and parts of naming remain experimental or partial. They are useful for exploration, not clinical or universal compatibility claims.

Read validation, benchmarks, and known limitations →

Deterministic examples

Python

from chematic import Molecule

mol = Molecule.from_smiles("CCO")
print(mol.formula())
print(mol.molecular_weight())

Record the printed values together with the pinned package version.

Browser

const mol = chematic.parse_smiles("CCO");
console.log(mol.formula());
console.log(mol.molecular_weight());

The browser package runs locally after the WASM module is loaded; molecule input is not sent to chematic.io.

Report a reproducible case

Include the smallest input that demonstrates the issue, expected and actual output, the chematic version, feature flags, and platform.

Open an issue on GitHub →