schrodinger.test.stu.outcomes.correlate_workup module

schrodinger.test.stu.outcomes.correlate_workup.correlate_workup(reference_name, calculated_name, min_correl, *filenames)

Usage $SCHRODINGER/run correlate_workup.py <ct-level property 1> <ct-level property 2> <minimum correlation (R)> <files(s)> <ct-level-property 1> First proeprty for correlation. Does not have to be in every frame (skipped if not) So should be used for experimental data. <ct-level-property 2> Second property for correlations. Does have to be in every frame so should be used for calculated data (it’s an error if any frame is missing data) <Minimum correlation> 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) <file(s)> One or more Maestro-format structure files