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pulimeng / eToxPred

A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
GNU General Public License v3.0
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How to use the tool in python notebook/google colab? #8

Open AnjaliSetiya opened 2 years ago

AnjaliSetiya commented 2 years ago

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

pulimeng commented 2 years ago

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.