Documentation
A practical path from a structure file to scientific results.
MolFrame is a structural-bioinformatics library for Python and Rust. It reads molecular structures into one navigable model, then lets you select atoms and perform calculations without translating between unrelated object types.
Quickstart
Install MolFrame and analyse a real PDB structure.
Read and inspect
Navigate models, chains, residues, atoms, and coordinates.
Select atoms
Use the query language, reusable queries, and set operations.
Analyse structures
Geometry and atom-contact workflows.
Choose an interface
| Interface | Best for |
|---|---|
| Python | Notebooks, scientific scripts, NumPy workflows, and application integration. |
| Rust | Native applications that need the curated molframe facade. |
| CLI | Inspection, conversion, and reproducible shell pipelines. |
Python is the shortest route to a first result. The pages in this guide show Python first, then point to the equivalent Rust or CLI entry point where it is useful.