Data · dataset · 2022
jglaser/pdb_protein_ligand_complexes
Listed in Hugging Face Datasets
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.
Description
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.
Use… See the full description on the dataset page: huggingface.co/datasets/jglaser/pdb_protein_ligand_complexes.
Links
Where it is published
- Hugging Face dataset page huggingface.co/datasets/jglaser/pdb_protein_ligand_complexes ↗
landing page · from Hugging Face
Catalogue records · 1
- Hub API huggingface.co/api/datasets/jglaser/pdb_protein_ligand_complexes ↗
metadata API · from Hugging Face
Topics
- From keywords
- Chemistry · Computer Science & AI
- Inferred from text
- Medicinal and biomolecular chemistry 70%
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Hugging Face Datasets | jglaser/pdb_protein_ligand_complexes | 14 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · Hugging Face | connector:huggingface@1.0.0 | /gated |
| concepts[field].anzsrc:group:3404 | enrichment · Hugging Face | taxonomy-embedding@1.1.0 | title+keywords+description (70%) |
| concepts[field].local:field:chemistry | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['chemistry'] |
| concepts[field].local:field:computer-science-ai | mapping · Hugging Face | connector:huggingface@1.0.0 | |
| created_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| description | source · Hugging Face | connector:huggingface@1.0.0 | /description |
| publication_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| title | source · Hugging Face | connector:huggingface@1.0.0 | /id |
| updated_date | source · Hugging Face | connector:huggingface@1.0.0 |