schrodinger.driver.structsubset module

A utility to filter structures by title or by a range of indices.

schrodinger.driver.structsubset.get_structures_subset(inputfile: str, selected_intervals: str, selected_titles: Set[str], negate_selection: bool) Iterator[schrodinger.structure._structure.Structure]

Given an input file, a range of structure indices, and a list of structure titles, yields all the structures that satisfy the selection conditions.

schrodinger.driver.structsubset.write_structures_subset_to_new_file(inputfile, outputfile, title='', title_file='', selected_intervals='', negate_selection=False)

Filters the structures in a given input file by a given range or or by title, and writes the output to the given output file name.