openpharmacophore.load

openpharmacophore.load(file_name, topology_file=None)[source]

Load ligands, protein, protein-ligand complexes, or MD trajectories from a file.

Parameters:

  • file_name (str) – Name of the file containing the data.

  • topology_file (str, optional) – File with the topology of the system for a MD trajectory.

Return type:

LigandSet or Protein