drugforge.docking.analysis.DockingResults

class drugforge.docking.analysis.DockingResults(csv_path=None, df=None, column_names='default')

Bases: object

This is a class to parse docking results from a csv file. Mainly for mainipulating the data in various useful ways.

__init__(csv_path=None, df=None, column_names='default')

Parameters:

• csv_path (path to csv file) – Optional

• df (pd.DataFrame)

Methods

__init__([csv_path, df, column_names])
get_best_structure_per_compound([...])	Gets the best structure by first filtering based on the filter_score and filter_value, then sorts in order of the scores listed in score_order.
get_compound_df([csv_path])
get_grouped_df([groupby_ID_column, ...])	The purpose of this function is to get a dataframe with meaningful information grouped by either the Compound_ID or by the Structure_Source.
get_structure_df([csv_path, resolution_csv])	Either pull the structure_df from the csv file or generate it using the get_grouped_df function in addition to what the function normally does it also adds the resolution
write_dfs_to_csv(output_dir)

Attributes

column_names_dict

get_best_structure_per_compound(filter_score='RMSD', filter_value=2.5, score_order=('POSIT_R', 'Chemgauss4', 'RMSD'), score_ascending=(True, True, True))

Gets the best structure by first filtering based on the filter_score and filter_value, then sorts in order of the scores listed in score_order.

As with everything else, lower scores are assumed to be better, requiring a conversion of some scores.

Parameters:

• filter_score

• filter_value

• score_order

get_grouped_df(groupby_ID_column='Compound_ID', score_columns=('RMSD', 'POSIT_R', 'Chemgauss4', 'MCSS_Rank'))

The purpose of this function is to get a dataframe with meaningful information grouped by either the Compound_ID or by the Structure_Source.

Parameters:

• groupby_ID_column

• score_columns

get_structure_df(csv_path=None, resolution_csv=None, **kwargs)

Either pull the structure_df from the csv file or generate it using the get_grouped_df function in addition to what the function normally does it also adds the resolution

Parameters:

• csv_path

• kwargs