PENTADOCK

Deep Docking Protocol Using Message-Passing Neural Networks

Instructions coming soon ...

Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
MPNN		MPNN
extra_libs		extra_libs
README.md		README.md
cluster_data.py		cluster_data.py
cluster_data_2.py		cluster_data_2.py
concat_feats.py		concat_feats.py
environment.yml		environment.yml
featurize_testing.sh		featurize_testing.sh
glide.in		glide.in
grid.in		grid.in
make_feats.py		make_feats.py
make_feats_4.py		make_feats_4.py
make_feats_predict.py		make_feats_predict.py
make_prediction_corpus.sh		make_prediction_corpus.sh
normalize_denormalize.py		normalize_denormalize.py
pentadock.sh		pentadock.sh
plot_things.py		plot_things.py
stage_hyperopt.sh		stage_hyperopt.sh
stage_predict.sh		stage_predict.sh
stage_train.sh		stage_train.sh
stage_train_opt.sh		stage_train_opt.sh
stage_train_original.sh		stage_train_original.sh
test_cluster_data.sh		test_cluster_data.sh
train.py		train.py
utils.py		utils.py

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