I have been trying to run HBP on a molecule that I have just determined the structure. Following the tutorial, I could successfully get the Word document generated at the end of the script with the XEGTIM molecule. On the other hand, when I try to run with my own molecule, which is not deposited to the CSD database yet, I get an error message that pops up just after the last .mol2 coformer was analyzed. This is what I got:
Traceback (most recent call last):
File "mchbp_report.py", line 408, in <module>
main(args.input_structure, args.directory, args.coformer_library, refcode)
File "mchbp_report.py", line 360, in main
mc_hbp_screen = sorted(mc_dictionary.items(), key=lambda e: e, reverse=True)
TypeError: '<' not supported between instances of 'str' and 'float'.