Révision d8a6314e dockonsurf.py

b/dockonsurf.py
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from config_arg import get_args
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from config_log import config_log
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from dos_input import read_input
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from read_coords import read_coords
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from isolated import run_isolated
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args = get_args()


  		





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logger = config_log('DockOnSurf')


  		





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logger.info(f'DockOnSurf started on {os.getcwd()}')


  		





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logger.info(f"Using '{args.input}' as input")


  		





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inp_vars = read_input(args.input)


  		





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inp_vars_str = "\n\t".join([str(key) + ": " + str(val)


  		





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                            for key, val in inp_vars.items()])


  		





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logger.info(f'Correctly read {args.input} parameters: \n\n\t{inp_vars_str}\n')


  		





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read_coords('rdkit', 'tests/acetic.xyz')


  		





  
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inp_vars = read_input(args.input)


  		












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