prolint.core.replica_detection

Replica detection utilities for ProLint.

Attributes

logger
SEGMENT_IDS

Classes

ReplicaInfo	Information about a single molecular replica.
ReplicaDetectionResult	Result of replica detection analysis.

Functions

detect_replicas(→ ReplicaDetectionResult)	Detect replicas in a query atom selection.
get_replica_atoms(replica_result, replica_id)	Get atoms for a specific replica by ID. Raises ValueError if not found.

Module Contents

prolint.core.replica_detection.logger

prolint.core.replica_detection.SEGMENT_IDS = 'ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789'

class prolint.core.replica_detection.ReplicaInfo

Information about a single molecular replica.

replica_id: str

n_residues: int

first_resid: int

last_resid: int

class prolint.core.replica_detection.ReplicaDetectionResult

Result of replica detection analysis.

n_replicas: int

detection_method: str | None

has_repeated_resids: bool

replica_info: List[ReplicaInfo] = []

fragments: List[Any] = []

prolint.core.replica_detection.detect_replicas(query_atoms) → ReplicaDetectionResult

Detect replicas in a query atom selection.

Tries bond-based connectivity first, then falls back to residue ID replication detection for systems without bond info.

prolint.core.replica_detection.get_replica_atoms(replica_result: ReplicaDetectionResult, replica_id: str)

Get atoms for a specific replica by ID. Raises ValueError if not found.