THE COSMOLKIT HANDBOOK

Documentation

A practical guide to the Rust-native chemistry toolkit. Learn the Python API, build molecular workflows, and find the details you need.

Start the quick guideBrowse API reference

GUIDES & REFERENCE

Find your next step

All Python 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.

Python API referenceGeneral indexValidation evidence
NOT YET AVAILABLEJavaScript / WebAssembly documentationBenchmark 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.

COSMolKit Docs

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