NPDD 0.0.5

Natural Product - Protein Binding Affinity Prediction Toolkit

NPDD

Natural Product - Protein Binding Affinity Prediction Toolkit

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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(data=None, 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)