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qm_property_calculation
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qm_property_calculation
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6 commits
t7morgen
update exe
5b4850d
almost 2 years ago
__pycache__
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almost 2 years ago
.gitattributes
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1.68 kB
update exe
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.xyz
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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
vis
almost 2 years ago
GFN2all_crd.cpp
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GFN2all_crd.exe
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LFS
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almost 2 years ago
GFN2all_crd_update1.exe
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LFS
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README.md
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__init__.py
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app.py
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cyclohexane.xyz
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dummy_struct.pdb
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dummy_struct.xyz
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dummy_struct_dens.cub
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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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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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run_gfn.py
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testing_py3Dmol.ipynb
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