eToxPred

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Could you maybe provide a documentation on how to include your library into a self written program? That would help alot. :-)

How exactly you want to incorporate the code? If you are using Python for the rest of your code, you can just use the predict function in etoxpred_prediction.py

I want to write a script where the toxicity is predicted along with other values from a smiles.

In that case, if you downloaded the entire repo, you can simply do import predict from etox_predict. Then make a dictionary, say d, contains: path to .smi, path to model, path to output file. Then you do predict(d)