autofragment.partitioners.molecular

Molecular partitioner for water clusters and similar systems.

This module provides the main partitioner class for creating fragments from collections of molecules (typically water clusters). Supports both flat partitioning and tiered hierarchical partitioning (2-tier and 3-tier).

Classes

MolecularPartitioner([n_fragments, method, ...])	Partitioner for water clusters and similar molecular systems.
PartitionResult(n_fragments, labels, ...)	Result of flat partitioning with labels and metadata.
TieredPartitionResult(tiers, n_primary, ...)	Result of tiered partitioning with tuple labels and metadata.

Exceptions

PartitionError

Raised when partitioning fails.