rstoolbox.components.DesignSeries.add_reference_structure¶

DesignSeries.add_reference_structure(seqID, structure)¶

Add a reference_structure attached to chain seqID.

Parameters:	seqID (str) – Identifier of the sequence of interest. structure (str) – Reference structure.
Raises:	TypeError: if the data container is not DataFrame or Series. ValueError: if structure is not a str KeyError: if there is no sequence information for chain seqID of the decoys. IndexError: If a reference_sequence for seqID exists but length does not match.

Example

In [1]: from rstoolbox.io import parse_rosetta_file
   ...: import pandas as pd
   ...: pd.set_option('display.width', 1000)
   ...: pd.set_option('display.max_columns', 500)
   ...: df = parse_rosetta_file("../rstoolbox/tests/data/input_ssebig.minisilent.gz",
   ...:                         {'sequence': 'C', 'structure': 'C'})
   ...: df.add_reference_structure('C', df.iloc[0].get_structure('C'))
   ...: