- app.py +2 -0
- requirements.txt +1 -0
app.py
CHANGED
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@@ -2,6 +2,8 @@ import streamlit as st
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from scipy.spatial.distance import cdist
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import functools
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import e3x
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from flax import linen as nn
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from scipy.spatial.distance import cdist
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+
import ase
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+
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import functools
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import e3x
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from flax import linen as nn
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requirements.txt
CHANGED
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@@ -1,4 +1,5 @@
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| 1 |
e3x
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scipy
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| 3 |
rdkit
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dcmnet @ git+https://github.com/EricBoittier/jaxeq@main
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| 1 |
e3x
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| 2 |
+
ase
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| 3 |
scipy
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| 4 |
rdkit
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| 5 |
dcmnet @ git+https://github.com/EricBoittier/jaxeq@main
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