harbor.pli.calculate_plip_interactions.analyze_structure

harbor.pli.calculate_plip_interactions.analyze_structure(structure: Path, name: str, output_dir: Path) → Path[source]

Analyze a single structure using PLIP.

Parameters:

  • structure (Path) – Path to the structure file

  • name (str) – Name identifier for the output

  • output_dir (Path) – Directory to save the output

Returns:

Path to the output CSV file

Return type:

Path

Raises:

ProcessingError – If there’s an error processing the structure