jglaser/pdb_protein_ligand_complexes
How to use the data sets This dataset contains about 36,000 unique pairs of protein sequences and ligand SMILES, and the coordinates of their complexes from the PDB. SMILES are assumed to be tokenized by the regex from P. Schwaller. Ligand selection criteria Only ligands that have at least 3 atoms, a molecular weight >= 100 Da, and which are not among the 280 most common ligands in the PDB (this includes common additives like PEG, ADP, ..) are considered.… See the full description on the dataset page: https://huggingface.co/datasets/jglaser/pdb_protein_ligand_complexes.
| Author / organization | jglaser |
|---|---|
| Downloads | 190 (as reported by Hugging Face) |
| Likes | 7 |
| Created | 1 April 2022 |
| Last updated at source | 13 October 2022 |
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Recent changes
- 16 Oct 2026 Description: How to use the data sets This dataset contains about 36,000 unique pairs of protein sequences and ligand SMILES, and the coordinates of their complexes from the PDB. SMILES are assumed to be tokenized by the regex from P. Schwaller. Ligand → How to use the data sets This dataset contains about 36,000 unique pairs of protein sequences and ligand SMILES, and the coordinates of their complexes from the PDB. SMILES are assumed to be tokenized by the regex from P. Schwaller. Ligand
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