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MISATO-dataset
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qm_property_calculation
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5b4850d
qm_property_calculation
32 MB
2 contributors
History:
6 commits
t7morgen
update exe
5b4850d
about 2 years ago
__pycache__
colors etc
about 2 years ago
.gitattributes
1.68 kB
update exe
about 2 years ago
.xyz
739 Bytes
colors etc
about 2 years ago
1A30.pdb
4.08 kB
vis
about 2 years ago
GFN2all.cpp
6.88 kB
vis
about 2 years ago
GFN2all.exe
6.96 MB
xet
vis
about 2 years ago
GFN2all_crd.cpp
6.88 kB
vis
about 2 years ago
GFN2all_crd.exe
6.96 MB
xet
vis
about 2 years ago
GFN2all_crd_update1.exe
6.96 MB
xet
update exe
about 2 years ago
README.md
262 Bytes
vis
about 2 years ago
__init__.py
0 Bytes
vis
about 2 years ago
app.py
8.04 kB
colors etc
about 2 years ago
cyclohexane.xyz
798 Bytes
vis
about 2 years ago
dummy_struct.pdb
4.08 kB
colors etc
about 2 years ago
dummy_struct.xyz
765 Bytes
colors etc
about 2 years ago
dummy_struct_dens.cub
2.74 MB
colors etc
about 2 years ago
geom_cyclohexane.xyz
798 Bytes
vis
about 2 years ago
geometry.xyz
778 Bytes
vis
about 2 years ago
main.py
3.22 kB
vis
about 2 years ago
qm_atom_features.csv
401 Bytes
colors etc
about 2 years ago
requirements.txt
38 Bytes
added reqs
about 2 years ago
requirements_full.txt
46 Bytes
vis
about 2 years ago
runGFN2.py
19.7 kB
vis
about 2 years ago
runGFN2_crd.txt
18.3 kB
vis
about 2 years ago
run_gfn.py
20.5 kB
vis
about 2 years ago
testing_py3Dmol.ipynb
8.29 MB
vis
about 2 years ago
