AtomPacker
AtomPacker is a Python package for packing nanoclusters into supramolecular cages. It includes tools for detecting cavities in molecular structures, identifying openings, packing nanoclusters into these cavities, summarizing cluster characteristics (e.g., diameters, number of atoms), and exporting the structures of cavities and clusters.
What's Changed
- Bump pytest from 8.4.1 to 8.4.2 by @dependabot[bot] in #69
- Handle maximum diameter calculation for different cluster sizes
Full Changelog: 0.5.0...0.5.1
Contributors
dependabot