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Datasets:
LMucko
/
qm9

Modalities:
Text
Formats:
parquet
Size:
100K - 1M
Tags:
chemistry
biol
Libraries:
Datasets
pandas
Polars
Dataset card Data Studio Files Files and versions
xet
Community
1
qm9
46.1 MB
  • 1 contributor
History: 7 commits
LMucko's picture
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
    2.5 kB
    initial commit about 2 months ago
  • README.md
    489 Bytes
    Canonicalize train atom/coord ordering with RDKit ranks about 2 months ago
  • prepare_qm9_parquet.py
    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
    487 kB
    Add QM9 exclusion list about 2 months ago