• RE: Hydrogen Bond Propensity calculations with Python 3

    Dear all,


    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[1][0], reverse=True)
    TypeError: '<' not supported between instances of 'str' and 'float'.


    Any hints? 

    Best regards.