schrodinger.application.bioluminate.pose_filtering.csv_filter module

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

Bases: tuple

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

__contains__(key, /)

Return key in self.

__len__()

Return len(self).

count(value, /)

Return number of occurrences of value.

index(value, start=0, stop=9223372036854775807, /)

Return first index of value.

Raises ValueError if the value is not present.

schrodinger.application.bioluminate.pose_filtering.csv_filter.filter_csv(csv_fname: str, filter_params_list: List[schrodinger.application.bioluminate.pose_filtering.csv_filter.FilterParameters]) pandas.core.frame.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[schrodinger.application.bioluminate.pose_filtering.csv_filter.FilterParameters]) List[schrodinger.structure._structure.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.