GitHub - hemanthram/structure-based-drug-design: Structure based Drug Design using Distance prediction with Graph Neural Networks

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Structure based Drug Design using Distance prediction with Graph Neural Networks - Dual Degree Project

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Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
.gitattributes		.gitattributes
DDP Thesis - Hemanth Ram.pdf		DDP Thesis - Hemanth Ram.pdf
classifier.py		classifier.py
context_encoder.py		context_encoder.py
create_smiles.py		create_smiles.py
data_prop.py		data_prop.py
distance_predictor.py		distance_predictor.py
docking.ipynb		docking.ipynb
docking_data.ipynb		docking_data.ipynb
fpscores.pkl.gz		fpscores.pkl.gz
generate.py		generate.py
generate_planar.py		generate_planar.py
generate_planar_stat.py		generate_planar_stat.py
generate_stat.py		generate_stat.py
myfont.ttf		myfont.ttf
outputs.ipynb		outputs.ipynb
planarizaiton.ipynb		planarizaiton.ipynb
prerprocess.py		prerprocess.py
reconstruct.py		reconstruct.py
sascorer.py		sascorer.py
train_distance_predictor.py		train_distance_predictor.py
train_network.py		train_network.py
type_predictor.py		type_predictor.py
utils.py		utils.py