volkamerlab/teachopencadd resource

Health v2 · maintenance only

Adoption not part of the score

1054 stars · 242 forks observed · 2026-08-28

What it is AI-extracted, prompt v1, taxonomy v1, 2026-08-30, confidence not recorded

TeachOpenCADD is a teaching platform for computer-aided drug design (CADD) built from interactive Jupyter notebooks ('talktorials') that use open source packages like rdkit, pypdb, biopandas, nglview, and mdanalysis. It covers both theory and practice of central CADD topics, including recent deep learning notebooks, and is installable via pip.

Use cases

• learn computer-aided drug design with python
• teach a cheminformatics course with jupyter notebooks
• find example pipelines for ligand-based and structure-based drug design
• get started with rdkit and pypdb for structural bioinformatics
• learn deep learning applications in drug discovery
• use reproducible CADD notebooks as a starting point for research projects

When to choose

• you are a student or researcher new to CADD wanting guided, hands-on tutorials
• you need teaching material combining biological/chemical and computational perspectives
• you want open source, citable notebook pipelines to adapt for your own projects

When to avoid

• you need production-ready drug discovery software rather than educational material
• you require a polished GUI application for molecular modeling
• you need comprehensive documentation of a single tool instead of topic-based tutorials

Facets

learning-resource · maturity active

data-science machine-learning developer-tools education bioinformatics chemistry artificial-intelligence tutorials python cross-platform cli cheminformatics structural-bioinformatics drug-design jupyter-notebooks rdkit molecular-dynamics teaching-material open-source-science education

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markdown · JSON · MCP: product_card(name="volkamerlab/teachopencadd")