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MISATO-dataset
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qm_property_calculation
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qm_property_calculation
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2 contributors
History:
4 commits
t7morgen
added reqs
f343ded
over 1 year ago
__pycache__
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over 1 year ago
.gitattributes
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1.62 kB
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over 1 year ago
1A30.pdb
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4.08 kB
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over 1 year ago
GFN2all.cpp
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6.88 kB
vis
over 1 year ago
GFN2all.exe
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6.96 MB
LFS
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over 1 year ago
GFN2all_crd.cpp
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6.88 kB
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over 1 year ago
GFN2all_crd.exe
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6.96 MB
LFS
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over 1 year ago
README.md
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262 Bytes
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over 1 year ago
__init__.py
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0 Bytes
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over 1 year ago
app.py
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7.67 kB
vis
over 1 year ago
cyclohexane.xyz
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798 Bytes
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over 1 year ago
dummy_struct.xyz
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778 Bytes
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over 1 year ago
dummy_struct_dens.cub
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4 MB
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over 1 year ago
geom_cyclohexane.xyz
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798 Bytes
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over 1 year ago
geometry.xyz
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778 Bytes
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over 1 year ago
main.py
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3.22 kB
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over 1 year ago
qm_atom_features.csv
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91 Bytes
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over 1 year ago
requirements.txt
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38 Bytes
added reqs
over 1 year ago
requirements_full.txt
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46 Bytes
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over 1 year ago
runGFN2.py
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19.7 kB
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over 1 year ago
runGFN2_crd.txt
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18.3 kB
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over 1 year ago
run_gfn.py
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20.5 kB
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over 1 year ago
testing_py3Dmol.ipynb
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8.29 MB
vis
over 1 year ago
