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A family-specific deep neural network model for structure-based virtual screening

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agents

agents

 
 

configs

configs

 
 

datasets

datasets

 
 

graphs

graphs

 
 

utils

utils

 
 

Noneall_scalars.json

Noneall_scalars.json

 
 

README.md

README.md

 
 

__init__.py

__init__.py

 
 

class_diagram.png

class_diagram.png

 
 

fernie_maxpool.onnx

fernie_maxpool.onnx

 
 

main.py

main.py

 
 

pytorch_lightning_cv_example.py

pytorch_lightning_cv_example.py

 
 

simple_cvdatamodule.py

simple_cvdatamodule.py

 
 

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Deffini: a family-specific deep neural network model for structure-based virtual screening

Usage

Train

./main.py --config configs/fernie_kernie.json

Predict

./main.py -w predict -i /y/Aurora/Fernie/data/structure_based_data/MUV_feature/MUV.Kinase.undersample.pickle -o /y/Aurora/Fernie/debug/MUV_kinase.csv -c /y/Aurora/Fernie/debug/pure_pytorch/experiments/Kernie/checkpoints/model_best.pth.tar

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A family-specific deep neural network model for structure-based virtual screening

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