DeepCCS is not working

[steto123]

Hello,

and many thanks for your work.
I have installed DeepCCS under Win11 and all requirements are fullfilled. Running command_line_tool.py gives many warnings for tensorflow and some errors. The input file contains "Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12,M+Na" and the full error log is the following:

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python command_line_tool.py predict -i test
Starting prediction tool with the following args:Namespace(ap='../saved_models/default/', i='test', mp='../saved_models/default/', o='', sp='../saved_models/default/')
2024-04-29 10:38:40.920269: W tensorflow/stream_executor/platform/default/dso_loader.cc:64] Could not load dynamic library 'cufft64_10.dll'; dlerror: cufft64_10.dll not found
2024-04-29 10:38:40.995752: W tensorflow/stream_executor/platform/default/dso_loader.cc:64] Could not load dynamic library 'cusparse64_11.dll'; dlerror: cusparse64_11.dll not found
2024-04-29 10:38:41.004750: W tensorflow/core/common_runtime/gpu/gpu_device.cc:1835] Cannot dlopen some GPU libraries. Please make sure the missing libraries mentioned above are installed properly if you would like to use GPU. Follow the guide at https://www.tensorflow.org/install/gpu for how to download and setup the required libraries for your platform.
Skipping registering GPU devices...
2024-04-29 10:38:41.005019: I tensorflow/core/platform/cpu_feature_guard.cc:142] This TensorFlow binary is optimized with oneAPI Deep Neural Network Library (oneDNN) to use the following CPU instructions in performance-critical operations: AVX AVX2
To enable them in other operations, rebuild TensorFlow with the appropriate compiler flags.
Traceback (most recent call last):
File "command_line_tool.py", line 556, in
CommandLineInterface()
File "command_line_tool.py", line 77, in init
getattr(self, args.command)()
File "command_line_tool.py", line 118, in predict
X_smiles, X_adducts = read_input_table(args.i)
File "C:\Users\wotan\anaconda3\envs\sigma\lib\site-packages\deepccs-0.0.1-py3.7.egg\DeepCCS\utils.py", line 193, in read_input_table
File "C:\Users\wotan\anaconda3\envs\sigma\lib\site-packages\deepccs-0.0.1-py3.7.egg\DeepCCS\utils.py", line 193, in
NameError: free variable 'table' referenced before assignment in enclosing scope

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I think there is an error using the input file. My python is actual (3.11 i think) also all librarys.

Can you suggest a solution? (i have used also space instead of , as delimiter)

Many Thanks