autofragment.algorithms.scoring

Fragmentation scoring system.

Functions

bond_breaking_penalty(bond, system[, ...])	Calculate penalty for breaking a specific bond.
chemical_integrity_score(partition, system)	Calculate chemical integrity preservation score.
computational_cost_estimate(fragment_sizes)	Estimate relative computational cost.
interface_score(broken_bonds, system)	Calculate score for minimizing interface atoms.
size_variance_penalty(fragment_sizes[, ...])	Calculate penalty for unequal fragment sizes.
total_bond_penalty(broken_bonds, system[, ...])	Calculate total penalty for all broken bonds.

Classes

FragmentationScore([bond_penalty, ...])	Container for all fragmentation quality metrics.
ScoringWeights([bond_penalty, ...])	Configurable weights for scoring components.