molecupy.converters.pdbdatafile2pdbfile (PDB Data File to PDB File)

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

molecupy.converters.pdbdatafile2pdbfile.pdb_file_from_pdb_data_file(data_file)[source]

Takes a PdbDataFile, converts it to a PdbFile, and returns it.

Parameters:data_file (PdbDataFile) – The PdbDataFile to convert.
Return type:PdbFile
molecupy.converters.pdbdatafile2pdbfile.create_compnd_records(pdb_file, data_file)[source]

Takes a PdbFile and creates COMPND records in it based on the data in the provided PdbDataFile

Parameters:
  • pdb_file (PdbFile) – the PDB File to update.
  • data_file (PdbDataFile) – The source Pdb Data File
molecupy.converters.pdbdatafile2pdbfile.create_atom_records(pdb_file, data_file, hetero=False)[source]

Takes a PdbFile and creates ATOM and HETATM records in it based on the data in the provided PdbDataFile

Parameters:
  • pdb_file (PdbFile) – the PDB File to update.
  • data_file (PdbDataFile) – The source Pdb Data File
  • hetero (bool) – if True, the function will create HETATM records, and if False, ATOM records will be created. Default is False.
molecupy.converters.pdbdatafile2pdbfile.create_conect_records(pdb_file, data_file)[source]

Takes a PdbFile and creates CONECT records in it based on the data in the provided PdbDataFile

Parameters:
  • pdb_file (PdbFile) – the PDB File to update.
  • data_file (PdbDataFile) – The source Pdb Data File