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Datasets:
LMucko
/
qm9
like
0
Modalities:
Text
Formats:
parquet
optimized-parquet
Size:
100K - 1M
Tags:
chemistry
biol
Libraries:
Datasets
pandas
Polars
+ 1
Dataset card
Data Studio
Files
Files and versions
xet
Community
1
main
qm9
46.1 MB
1 contributor
History:
7 commits
LMucko
Canonicalize train atom/coord ordering with RDKit ranks
1160c24
verified
about 2 months ago
data
Canonicalize train atom/coord ordering with RDKit ranks
about 2 months ago
.gitattributes
Safe
2.5 kB
initial commit
about 2 months ago
README.md
Safe
489 Bytes
Canonicalize train atom/coord ordering with RDKit ranks
about 2 months ago
prepare_qm9_parquet.py
Safe
19.2 kB
Add QM9 preparation script
about 2 months ago
qm9_test.parquet
2.59 MB
xet
Keep only atoms and coords in QM9
about 2 months ago
qm9_train.parquet
19.8 MB
xet
Keep only atoms and coords in QM9
about 2 months ago
qm9_valid.parquet
3.51 MB
xet
Keep only atoms and coords in QM9
about 2 months ago
uncharacterized.txt
Safe
487 kB
Add QM9 exclusion list
about 2 months ago