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 aPdbFile
, 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 providedPdbDataFile
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 providedPdbDataFile
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 providedPdbDataFile
Parameters: - pdb_file (PdbFile) – the PDB File to update.
- data_file (PdbDataFile) – The source Pdb Data File