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mseok
/
DeepBioisostere
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deepbioisostere
chemistry
drug-discovery
molecular-optimization
bioisostere
graph-neural-network
License:
mit
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xet
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DeepBioisostere
935 MB
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1 contributor
History:
17 commits
mseok
Point the project page link at mseok.github.io/DeepBioisostere
fe1490a
verified
6 days ago
.gitattributes
Safe
1.58 kB
Add fragment_library.csv
4 months ago
DeepBioisostere_logp.pt
Safe
pickle
Detected Pickle imports (3)
"collections.OrderedDict"
,
"torch.FloatStorage"
,
"torch._utils._rebuild_tensor_v2"
What is a pickle import?
20.9 MB
xet
Add DeepBioisostere_logp.pt
4 months ago
DeepBioisostere_logp_mw.pt
Safe
pickle
Detected Pickle imports (3)
"torch._utils._rebuild_tensor_v2"
,
"torch.FloatStorage"
,
"collections.OrderedDict"
What is a pickle import?
20.9 MB
xet
Add DeepBioisostere_logp_mw.pt
4 months ago
DeepBioisostere_logp_mw_ablation.pt
Safe
pickle
Detected Pickle imports (3)
"torch._utils._rebuild_tensor_v2"
,
"torch.FloatStorage"
,
"collections.OrderedDict"
What is a pickle import?
21.3 MB
xet
Add DeepBioisostere_logp_mw_ablation.pt
4 months ago
DeepBioisostere_mw.pt
Safe
pickle
Detected Pickle imports (3)
"torch._utils._rebuild_tensor_v2"
,
"torch.FloatStorage"
,
"collections.OrderedDict"
What is a pickle import?
20.9 MB
xet
Add DeepBioisostere_mw.pt
4 months ago
DeepBioisostere_mw_qed.pt
Safe
pickle
Detected Pickle imports (3)
"torch._utils._rebuild_tensor_v2"
,
"torch.FloatStorage"
,
"collections.OrderedDict"
What is a pickle import?
20.9 MB
xet
Add DeepBioisostere_mw_qed.pt
4 months ago
DeepBioisostere_mw_qed_ablation.pt
Safe
pickle
Detected Pickle imports (3)
"torch._utils._rebuild_tensor_v2"
,
"torch.FloatStorage"
,
"collections.OrderedDict"
What is a pickle import?
21.3 MB
xet
Add DeepBioisostere_mw_qed_ablation.pt
4 months ago
DeepBioisostere_qed.pt
Safe
pickle
Detected Pickle imports (3)
"torch._utils._rebuild_tensor_v2"
,
"torch.FloatStorage"
,
"collections.OrderedDict"
What is a pickle import?
20.9 MB
xet
Add DeepBioisostere_qed.pt
4 months ago
DeepBioisostere_qed_sa.pt
Safe
pickle
Detected Pickle imports (3)
"torch._utils._rebuild_tensor_v2"
,
"torch.FloatStorage"
,
"collections.OrderedDict"
What is a pickle import?
20.9 MB
xet
Add DeepBioisostere_qed_sa.pt
4 months ago
DeepBioisostere_qed_sa_ablation.pt
Safe
pickle
Detected Pickle imports (3)
"torch._utils._rebuild_tensor_v2"
,
"torch.FloatStorage"
,
"collections.OrderedDict"
What is a pickle import?
21.3 MB
xet
Add DeepBioisostere_qed_sa_ablation.pt
4 months ago
DeepBioisostere_sa.pt
Safe
pickle
Detected Pickle imports (3)
"collections.OrderedDict"
,
"torch.FloatStorage"
,
"torch._utils._rebuild_tensor_v2"
What is a pickle import?
20.9 MB
xet
Add DeepBioisostere_sa.pt
4 months ago
README.md
Safe
3.69 kB
Point the project page link at mseok.github.io/DeepBioisostere
6 days ago
frag_features.pkl
pickle
Detected Pickle imports (7)
"data.PairData"
,
"torch_geometric.data.storage.GlobalStorage"
,
"torch.storage._load_from_bytes"
,
"torch_geometric.data.data.DataTensorAttr"
,
"collections.OrderedDict"
,
"torch._utils._rebuild_tensor_v2"
,
"torch_geometric.data.data.DataEdgeAttr"
How to fix it?
713 MB
xet
Replace frag_features.pkl with the paper's freq_1 version (140096 keys)
4 months ago
fragment_library.csv
12.4 MB
xet
Replace fragment_library.csv with the paper's freq_1 version (140096 fragments)
4 months ago
