Hugging Face
Models
Datasets
Spaces
Community
Docs
Enterprise
Pricing
Log In
Sign Up
Spaces:
MISATO-dataset
/
qm_property_calculation
like
3
Sleeping
App
Files
Files
Community
Fetching metadata from the HF Docker repository...
main
qm_property_calculation
Ctrl+K
Ctrl+K
2 contributors
History:
10 commits
t7morgen
requirements
657684d
about 1 year ago
__pycache__
requirements
about 1 year ago
.gitattributes
Safe
1.68 kB
update exe
almost 2 years ago
.xyz
Safe
886 Bytes
requirements
about 1 year ago
1A30.pdb
Safe
4.08 kB
vis
almost 2 years ago
GFN2all.cpp
Safe
6.88 kB
vis
almost 2 years ago
GFN2all.exe
Safe
6.96 MB
LFS
vis
almost 2 years ago
GFN2all_crd.cpp
Safe
6.89 kB
exe update
almost 2 years ago
GFN2all_crd.exe
Safe
6.96 MB
LFS
vis
almost 2 years ago
GFN2all_crd_update1.exe
Safe
6.96 MB
LFS
exe update
almost 2 years ago
README.md
Safe
262 Bytes
vis
almost 2 years ago
__init__.py
Safe
0 Bytes
vis
almost 2 years ago
app.py
Safe
9.74 kB
thermo
almost 2 years ago
cyclohexane.xyz
Safe
798 Bytes
vis
almost 2 years ago
dummy_struct.pdb
Safe
4.08 kB
colors etc
almost 2 years ago
dummy_struct.xyz
Safe
778 Bytes
requirements
about 1 year ago
dummy_struct_dens.cub
Safe
4 MB
requirements
about 1 year ago
geom_cyclohexane.xyz
Safe
798 Bytes
vis
almost 2 years ago
geometry.xyz
Safe
778 Bytes
vis
almost 2 years ago
main.py
Safe
3.22 kB
vis
almost 2 years ago
qm_atom_features.csv
Safe
479 Bytes
figure added
almost 2 years ago
requirements.txt
Safe
68 Bytes
requirements
about 1 year ago
requirements_full.txt
Safe
46 Bytes
vis
almost 2 years ago
runGFN2.py
Safe
19.7 kB
vis
almost 2 years ago
runGFN2_crd.txt
Safe
18.3 kB
vis
almost 2 years ago
run_gfn.py
Safe
20.5 kB
exe update
almost 2 years ago
testing_py3Dmol.ipynb
Safe
8.29 MB
vis
almost 2 years ago
thermodynamics.csv
Safe
115 kB
figure added
almost 2 years ago
