| --- |
| pretty_name: Molecules |
| license: other |
| task_categories: |
| - other |
| --- |
| |
| # Molecules |
|
|
| This repository stores downloaded 3D molecular datasets collected into one gated Hugging Face dataset repo. |
|
|
| ## Included datasets |
|
|
| - `geom_drugs`: GEOM-Drugs (~7GB including QM9, ~304K). Status: `uploaded`. Uploaded: `yes`. Cleaned locally: `yes`, staged size 39.8 GB. |
| - `geom_qm9`: GEOM-QM9 (included in GEOM, ~130K). Status: `uploaded`. Uploaded: `yes`. Cleaned locally: `yes`, staged size 148.0 B. |
| - `spice`: SPICE v2 (~7GB, ~19K molecules / 1.1M conformers). Status: `uploaded`. Uploaded: `yes`. Cleaned locally: `yes`, staged size 34.9 GB. |
| - `molecule3d`: Molecule3D (~15GB, ~3.9M). Status: `uploaded`. Uploaded: `yes`. Cleaned locally: `yes`, staged size 1.9 GB. |
| - `pcqm4mv2`: PCQM4Mv2 (~17GB SDF, ~3.8M). Status: `uploaded`. Uploaded: `yes`. Cleaned locally: `yes`, staged size 1.5 GB. |
| - `zinc3d`: ZINC20 3D Conformers (SDF) (~50-200GB depending on tranche selection, hundreds of millions). Status: `uploaded`. Uploaded: `yes`. Cleaned locally: `yes`, staged size 463.4 GB. |
| - `pubchem3d`: PubChem 3D Conformer (hundreds of GB, ~100M+). Status: `uploaded`. Uploaded: `yes`. Cleaned locally: `yes`, staged size 165.4 GB. |
|
|
| ## Layout |
|
|
| Each dataset is stored under its own top-level folder in this repo. |
|
|
| ## Notes |
|
|
| - `pubchem3d` is very large. The downloader defaults to a limited subset unless `--pubchem3d-full` is used. |
| - `zinc3d` can also become very large depending on tranche selection. |
| - `geom_qm9` reuses the GEOM archive downloaded for `geom_drugs`. |
|
|
