autofragment API

Top-level

partition_xyz	Partition a water cluster XYZ file into fragments.
MolecularPartitioner	Partitioner for water clusters and similar molecular systems.
BatchPartitioner	Partitioner for multiple files with consistent labeling.

Submodules

core	Core data structures and utilities for autofragment.
data	Biological and chemical data module.
chemistry	Chemistry utilities module.
rules	Fragmentation rules engine.
algorithms
io	I/O utilities for reading and writing molecular data.
partitioners	Partitioner classes for molecular fragmentation.
multilevel	Multi-level methods and QM/MM partitioning for autofragment.