Thanks for providing this script. I had some trouble getting it work and thought these notes might help others.
- Should the line of code pasted below follow line 240? This addition would mirror the code on line 236.
coord_cols = [i for i in range(len(coordination_scores.predictions_for_label(a.label, 'a')))]
- Line on 308 causes problems on linux
coformer_files = glob.glob(r'%s\*.mol2' % library)
This should work on any OS
coformer_files = glob.glob(os.path.join(library, '*.mol2')
- If the structure file is not in the working directory line 285 causes a problem. I changed it to these two lines
basename = os.path.basename(identifier)
prefix, _ = os.path.splitext(basename)
output_file = os.path.join(directory, '%s_MC_HBP_report.docx' % prefix)
- Line 332 can fail as the sorting key can receive a mix of strings and numbers. Changing 329 to the following helps
nan = float('nan')
mc_dictionary[coformer_name] = [nan, nan, nan, nan, nan, crystal.identifier]