Natural Product - Protein Binding Affinity Prediction Toolkit
Project description
NPDD
Natural Product - Protein Binding Affinity Prediction Toolkit
Installation
Create environment:
conda create --name npdd
conda activate npdd
Install package
pip install NPDD
Prepare Data
Prepare your dataset or load a prepared NPASS dataset.
from NPDD import *
dataset = load_dataset(example=True)
IC50, Ki, Kd and full NPASS datasets are at https://huggingface.co/datasets/kaiya21/NPDD
Training
best_model, last_model = Training(dataset)
Inference
test_loader = dataset['test_loader']
results = Predict(test_loader)
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