THE COSMOLKIT HANDBOOK

Documentation

A practical guide to the Rust-native chemistry toolkit. Use Python or JavaScript / TypeScript to build molecular workflows, and find the details you need.

Python quick startJavaScript quick startPython API referenceJavaScript API reference

GUIDES & REFERENCE

Find your next step

All Python documentation →All JavaScript documentation →
01

Molecules & data

Build, inspect, and exchange molecular structures.

Molecule valuesFile IO and arraysBatch workflows
02

Chemical workflows

Explore representations, properties, and 3D structures.

FingerprintsMolecular descriptorsConformers · ConfSeqProtein structures
03

Look up the details

Check signatures, locate symbols, and review evidence.

Search documentationPython API referenceJavaScript API referenceGeneral indexValidation evidence
NOT YET AVAILABLEBenchmark reports

BEYOND THE DOCUMENTATION

Explore the wider project

Companion resources on tools.cosmol.org

INTERACTIVE WORKSPACEEXTERNAL ↗

COSMolKit Web tools

Convert molecular formats, render structures, and explore chemistry directly in your browser. A separate workspace for hands-on tasks.

Open Web toolstools.cosmol.org/tools ↗
ARTICLES & PERSPECTIVESEXTERNAL ↗

From the blog

Read beyond the reference: articles about cheminformatics, the toolkit, and the ideas behind the project.

Read the blogtools.cosmol.org/blog ↗

These links open the companion website in a new tab. Guides and API reference stay here.