Hugging Face
Models
Datasets
Spaces
Posts
Docs
Solutions
Pricing
Log In
Sign Up
Datasets:
jglaser
/
pdbbind_complexes
like
0
Modalities:
Text
Size:
10K - 100K
Tags:
molecules
chemistry
SMILES
Libraries:
Datasets
Croissant
Dataset card
Viewer
Files
Files and versions
Community
main
pdbbind_complexes
1 contributor
History:
11 commits
jglaser
try switch order of fields
e7b3733
over 2 years ago
data
canonicalize atom order to generate unique local frames
over 2 years ago
README.md
Safe
1.28 kB
update README
over 2 years ago
pdbbind.ipynb
Safe
20.9 kB
initial commit
over 2 years ago
pdbbind.py
Safe
6.32 kB
forgot to include updated scripts
over 2 years ago
pdbbind.slurm
Safe
161 Bytes
add local frame info for molecules
over 2 years ago
pdbbind_complexes.py
Safe
5.73 kB
try switch order of fields
over 2 years ago