Sample data and attribution¶
The live examples use the repository's small, public test fixtures. Each build copies them directly from tests/data; the runner sees the same content at data/....
| Download | Purpose |
|---|---|
| glucose.xyz | A glucose geometry for recognition, numbering, and measurement |
| glycan.xyz | A multi-residue carbohydrate for linkage analysis |
| glucose_puckers.xyz | The 38-reference glucose conformer ensemble |
| fucosylated_trisaccharide.xyz | A branched three-residue glycan for SNFG and torsions |
These are demonstration and regression fixtures, not an equilibrium molecular-dynamics trajectory. Population maps of their conformers illustrate an algorithm; they do not establish physical free energies. Tutorials explicitly label synthetic trajectories and numerical data.
Scientific provenance¶
Carbohydrate detection, atom numbering, and six-membered canonical pucker classification adapt work from CarPpy. The detailed fixture provenance, upstream commit, adaptation scope, and benchmark construction are recorded in the data README.
Cremer–Pople coordinates follow Cremer and Pople, JACS (1975). Glycan symbol conventions follow the Symbol Nomenclature for Glycans (SNFG). The library's exact phase, ordering, angle, and classification conventions are described in Units and conventions.
The website uses Material for MkDocs, mkdocstrings, and Pyodide. Browser calculations use NumPy, SciPy, Matplotlib, NetworkX, colormaps, and py3Dmol.