harbor.analysis.cross_docking.get_unique_structures_randomized_by_date

harbor.analysis.cross_docking.get_unique_structures_randomized_by_date(df: DataFrame, structure_column: str, date_column: str, n_structures_to_return: int, n_days_to_randomize: int, date_format='%Y-%m-%d %H:%M:%S', bootstraps: int = 1) → list[set]

Get a set of structures randomized by date from a dataframe.

Args:

df: DataFrame containing structure and date information structure_column: Name of the column containing structure identifiers date_column: Name of the column containing dates n_structures_to_return: Number of structures to return n_days_to_randomize: Number of days to randomize the selection date_format: Format of the dates in date_column

Returns:

Set of selected structure identifiers