schrodinger.application.bioluminate.pose_filtering.csv_filter module

class schrodinger.application.bioluminate.pose_filtering.csv_filter.FilterParameters(column_name, operator_name, value)

Bases: NamedTuple

column_name: str

Alias for field number 0

operator_name: str

Alias for field number 1

value: Union[str, int, float]

Alias for field number 2

schrodinger.application.bioluminate.pose_filtering.csv_filter.filter_csv(csv_fname: str, filter_params_list: List[FilterParameters]) → DataFrame

Return a dataframe containing only the rows that pass the filters.

Parameters:

  • csv_fname – Path to a csv file with data for the poses in pose_fname

  • filter_params – The parameters with which to filter rows from the CSV

schrodinger.application.bioluminate.pose_filtering.csv_filter.filter_structures(pose_fname: str, csv_fname: str, filter_params_list: List[FilterParameters]) → List[Structure]

Return any structures from the pose file that meet the CSV filter parameters.

Parameters:

  • pose_fname – Path to a structure file containing poses

  • csv_fname – Path to a csv file with data for the poses in pose_fname

  • filter_params – The parameters with which to filter rows from the CSV

Raises:

ValueError if there are no titles in common between the structure file and the CSV.