molecupy.converters.model2pdbdatafile (Model to PDB Data File)

This module handles the logic of converting a Model to a PdbDataFile

molecupy.converters.model2pdbdatafile.pdb_data_file_from_model(model)

Takes a Model, converts it to a PdbdataFile, and returns it.

Parameters:model (Model) – The Model to convert. Return type:PdbDataFile

molecupy.converters.model2pdbdatafile.add_complexes_to_data_file(data_file, model)

Takes a PdbDataFile and updates its compounds based on the complexes in the provided Model

Parameters:

• data_file (PdbDataFile) – the PDB Data File to update.
• model (PdbDataFile) – The source Model

molecupy.converters.model2pdbdatafile.add_atoms_to_data_file(data_file, model)

Takes a PdbDataFile and updates its atoms and heteroatoms based on the atoms in the provided Model

Parameters:

• data_file (PdbDataFile) – the PDB Data File to update.
• model (PdbDataFile) – The source Model

molecupy.converters.model2pdbdatafile.add_connections_to_data_file(data_file, model)

Takes a PdbDataFile and updates its connections based on the bonds in the provided Model

Parameters:

• data_file (PdbDataFile) – the PDB Data File to update.
• model (PdbDataFile) – The source Model