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