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 "", line 408, in <module>
main(args.input_structure,, args.coformer_library, refcode)
File "", 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.



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