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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:
7 commits
t7morgen
exe update
a2ec139
almost 2 years ago
__pycache__
exe update
almost 2 years ago
.gitattributes
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1.68 kB
update exe
almost 2 years ago
.xyz
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colors etc
almost 2 years ago
1A30.pdb
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vis
almost 2 years ago
GFN2all.cpp
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vis
almost 2 years ago
GFN2all.exe
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LFS
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almost 2 years ago
GFN2all_crd.cpp
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exe update
almost 2 years ago
GFN2all_crd.exe
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6.96 MB
LFS
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almost 2 years ago
GFN2all_crd_update1.exe
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6.96 MB
LFS
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almost 2 years ago
README.md
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vis
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__init__.py
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vis
almost 2 years ago
app.py
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8.09 kB
exe update
almost 2 years ago
cyclohexane.xyz
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almost 2 years ago
dummy_struct.pdb
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colors etc
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dummy_struct.xyz
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765 Bytes
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almost 2 years ago
dummy_struct_dens.cub
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colors etc
almost 2 years ago
geom_cyclohexane.xyz
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geometry.xyz
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main.py
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qm_atom_features.csv
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colors etc
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requirements.txt
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added reqs
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requirements_full.txt
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runGFN2.py
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runGFN2_crd.txt
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vis
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run_gfn.py
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20.5 kB
exe update
almost 2 years ago
testing_py3Dmol.ipynb
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8.29 MB
vis
almost 2 years ago
