libstructure: functions related to structures

Molecular data structures.

class haddock.libs.libstructure.Molecule(file_name: Path, segid: int | None = None, no_parent: bool = False)

Bases: object

Input molecule, usually a PDB file.

Parameters:

• file_name (pathlib.Path) – The path to the molecule file.

• segid (int, optional) – The ID of the segment. Defaults to None.

• no_parent (boolean) – Whether to add the parent path .. to the haddock.libs.libstructure.Molecule.with_parent. When set to true, the with_parent attribute returns the same as file_name.

haddock.libs.libstructure.make_molecules(paths: Iterable[Path], **kwargs: Any) → list[Molecule]

Get input molecules from the data stream.