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'))
   ...: