autofragment.partitioners.bio

Biological system partitioner for mmCIF files.

This module partitions biological structures (proteins, waters, ligands) into a flat list of fragments (typically residue-level).

Functions

get_residue_charge(res_name)

Get the expected charge for a residue at physiological pH.

Classes

BioPartitionResult(fragments, bonds)	Result of biological partitioning.
BioPartitioner([water_clusters, ...])	Partitioner for biological systems from mmCIF files.