AtomPacker
AtomPacker is a Python package for packing nanoclusters into supramolecular cages. It includes tools for detecting cavities in molecular structures, 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 biopython from 1.83.0 to 1.84 by @dependabot in #32
- Add grid-search optimization for rotation and translation, and filter clashing atoms in nanocluster by @jvsguerra in #43
Full Changelog: 0.2.1...0.3.0
Contributors
jvsguerra and dependabot