Limeng Pu
Limeng Pu
Is your sk-learn version 2.3?
I did not have that problem on my system. I'm using RHEL 8. What is your system spec? And do you do it under venv with Anaconda? 
I've never had this problem. Openbabel can be very annoying sometimes. Maybe you can try rdkit.
@xuzhang5788 I think the problem is because the model was trained using lower version of sklearn. You can retrain the model with the dataset we provided, which is described in...
@bahadirkorumaz Maybe you can try retrain the model using 64-bit python. Both scripts and data are provided.
I've recently updated all the codes to keep up with the latest versions of some of the dependencies. And everything can be installed via Anaconda. The README file is also...
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`
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,...
Sorry, I did not upload the dataset for the specific toxicity since they are only for individual evaluation purposes per the request of the reviewer. However, you can find the...
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...