Package schrodinger :: Package test :: Package stu :: Package outcomes :: Module correlate_to_reference_file
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Module correlate_to_reference_file

Functions [hide private]
 
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
 
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.
Variables [hide private]
  __package__ = 'schrodinger.test.stu.outcomes'
Function Details [hide private]

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. 
options
file_name {string} - Path to the file to check, readble by structurereader
file_property {string} - Name of the ct-level property in the file_name
    to use.  This should start with r_ or i_
ref_file_name {string} Path to the reference file, 
    readble by structurereader
ref_file_property {string} - 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)