rstoolbox.io.parse_master_file¶

rstoolbox.io.parse_master_file(filename, max_rmsd=None, piece_count=18, shift_0=False)¶

Load data obtained from a MASTER search.

Parameters:	filename (str) – Output file. max_rmsd (float) – Maximum RMSD value to recover. piece_count (int) – If known, specify the number of structural pieces in the MASTER search. Otherwise, it is assumed. shift_0 (bool) – MASTER matches start counting in 0. If the flag is True, change it to start with 1.
Returns:	DataFrame

Columns of the returned DataFrame are:

column name	description
rmsd	RMSD value between query and match
pds_path	Path to the PDS file containing the match
pdb	PDB identifier (conditional)
chain	Chain identifier (conditional)
match	List of ranges for the match (Rosetta count)

The generation of the pdb and chain columns assumes that the PDS files basename has the standard nomenclature <pdbid>_<chain>.pds. If that is not the case, these columns will not be processed.