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darkreactions / chemdescriptor

Generic molecular descriptor generator package
MIT License
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Exception: Command for descriptor pka should be listFound <class 'str'> #3

Open pramodkp opened 1 year ago

pramodkp commented 1 year ago

Hey

I tried using you software for calculating property using cxcalc. When I am trying to calculat pka or any other property by modifying cxcalc_command_dict.json file it is giving error. Suppose for pka calculation i added following "pka": { "command": [ "pka", "-i", "-15", "-x", "25", "-d", "large" ], "column_names": [ "_feat_PKA" ] },

Error :
File "/user/anaconda3/envs/cheminfo/lib/python3.9/site-packages/chemdescriptor/generator/chemaxon.py", line 144, in _add_command raise Exception('Command for descriptor {} should be list' Exception: Command for descriptor pka should be listFound <class 'str'>

Can you please help in how to solve and how to use this tool for other cxcalc property like logP, logS calculation.

Thanks Pramod