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  3. maomlab/Molecule3D

maomlab

Molecule3D

Curated 3D molecular structures with computed properties — supports geometric deep learning for property prediction and conformer-aware modelling.

Original source
Rows
7,799,052
On disk
3.5 GB
Downloads
221

Last 30 days

Updated
Aug 17

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Splits

6
  • Molecule3D_random_split/train
  • Molecule3D_random_split/test
  • Molecule3D_random_split/validation
  • Molecule3D_scaffold_split/train
  • Molecule3D_scaffold_split/validation
  • Molecule3D_scaffold_split/test

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Provenance

Licence
gpl-3.0
Likes
0

Fields

ChemistryBiology
tabular-regression