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MISATO-dataset
/
qm_property_calculation
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d5bad3a
qm_property_calculation
2 contributors
History:
9 commits
t7morgen
thermo
d5bad3a
about 1 year ago
__pycache__
exe update
about 1 year ago
.gitattributes
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1.68 kB
update exe
about 1 year ago
.xyz
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886 Bytes
figure added
about 1 year ago
1A30.pdb
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4.08 kB
vis
about 1 year ago
GFN2all.cpp
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6.88 kB
vis
about 1 year ago
GFN2all.exe
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6.96 MB
LFS
vis
about 1 year ago
GFN2all_crd.cpp
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6.89 kB
exe update
about 1 year ago
GFN2all_crd.exe
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6.96 MB
LFS
vis
about 1 year ago
GFN2all_crd_update1.exe
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6.96 MB
LFS
exe update
about 1 year ago
README.md
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262 Bytes
vis
about 1 year ago
__init__.py
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vis
about 1 year ago
app.py
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9.74 kB
thermo
about 1 year ago
cyclohexane.xyz
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798 Bytes
vis
about 1 year ago
dummy_struct.pdb
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colors etc
about 1 year ago
dummy_struct.xyz
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886 Bytes
figure added
about 1 year ago
dummy_struct_dens.cub
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4.37 MB
thermo
about 1 year ago
geom_cyclohexane.xyz
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798 Bytes
vis
about 1 year ago
geometry.xyz
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778 Bytes
vis
about 1 year ago
main.py
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3.22 kB
vis
about 1 year ago
qm_atom_features.csv
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figure added
about 1 year ago
requirements.txt
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added reqs
about 1 year ago
requirements_full.txt
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vis
about 1 year ago
runGFN2.py
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vis
about 1 year ago
runGFN2_crd.txt
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18.3 kB
vis
about 1 year ago
run_gfn.py
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20.5 kB
exe update
about 1 year ago
testing_py3Dmol.ipynb
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vis
about 1 year ago
thermodynamics.csv
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115 kB
figure added
about 1 year ago
