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Virtual screening on PriA-SSB and RMI-FANCM with the LifeChem library

License: MIT License

Python 1.60% Jupyter Notebook 98.36% Shell 0.04%
biochemistry neural-network virtual-screening

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xuzhang5788

pria_lifechem's Issues

error when trainning "invalid literal for int() with base 10: ' ' "

When I used
python sklearn_randomforest.py --config_json_file=../../json/sklearn_randomforest.json --model_dir=$results_and_model_directory --dataset_dir=$path_to_dataset --process_num=$process --stage=0

to train random forest models, I got the following error message:
Traceback (most recent call last):
File "sklearn_randomforest.py", line 151, in
process_num = int(given_args.process_num)
ValueError: invalid literal for int() with base 10: ' '

I found given_args.process_num is a space ' ', so it can not be changed into an integer. Any advice? Many thanks.

Automated Zenodo data download

Now that our screening datasets are available on Zenodo, we could write a Python script that downloads the files to the dataset subdirectory and creates the directory structure expected by the model training code.

Why didn't you do model ensemble?

Thank you for sharing your code.
You selected several better models and compare their performance. In the end, you only chose the best model for your final model. I don't know why you didn't ensemble your models to become a better final model. Possibly, this final model performs better than your the best single model.

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