How to use the tool in python notebook/google colab?

Open AnjaliSetiya opened this issue 4 years ago • 1 comments

how do i use your tool in python to predict the toxicity of new compounds?

Dec 06 '21 11:12 AnjaliSetiya

i feel like i made it pretty clear in the readme file. To be short, you just download or gitclone everything. And run python etoxpred_predict.py --datafile tcm600_nr.smi --modelfile etoxpred_best_model.joblib --outputfile results.csv with --datafile containing the SMILES of the molecules you want to predict. You do not have to change any other commands. Just replace tcm600_nr.smi with your desired file. I'm going to close your other issue since they are the same.

Dec 07 '21 18:12 pulimeng