eToxPred
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pulimeng
A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
Hello, Thanks for this wonderful repo! When i git clone and run this using ```python etoxpred_predict.py --datafile tcm600_nr.smi --modelfile etoxpred_best_model.joblib --outputfile results.csv``` (after unzippiing tar) i get this error: ```...
Hello, I am a little new to python and was wondering if there was a more detailed description on how to extract the necessary files for this package to work....
how do i use your tool in python to predict the toxicity of new compounds?
Could you maybe provide a documentation on how to include your library into a self written program? That would help alot. :-)
Hello, I recently downloaded all dependencies (as you have listed) to all same versions other than openbabel 2.3.2 instead of 2.3.1. When I run the code, I get the following...
Can you provide datasets for specific toxicities. They are not available in the dataset link mentioned in paper.
