schrodinger.test.stu.outcomes.correlate_to_reference_file module

schrodinger.test.stu.outcomes.correlate_to_reference_file.read_prop_by_title(fn, prop_name)

Read data from a structure file into a dictionary by title fn {string} file to read prop_name {string} ct-level property to read

schrodinger.test.stu.outcomes.correlate_to_reference_file.correlate_to_reference_file_workup(file_name, file_property, ref_file_name, ref_file_property, min_correl)

Determine the correlation between ct-level real properties from one file to a reference. CT’s are matched by their titles.

Parameters

• file_name (str) – Path to the file to check, readable by structurereader

• file_property (str) – Name of the ct-level property in the file_name to use. This should start with r_ or i_

• ref_file_name (str) – Path to the reference file, readable by structurereader

• ref_file_property (str) – Name of the ct-level property in ref_file_name to use. This should start with a r_ or i_

• min_correl (float) – Correlation (R, not R-squared) should be less than this value if this is a negative value (more negative correlation) and more than this value if this is a positive value (more positive correlation)