Skip to content

[refactor] replace popular_smiles_dataset.py a csv file #27

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
janumiko merged 1 commit into from
Jun 9, 2025
Merged

[refactor] replace popular_smiles_dataset.py a csv file #27

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
6 changes: 6 additions & 0 deletions README.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -116,6 +116,12 @@ ImportError: PATH_TO_PROJECT_DIRECTORY/.venv/lib/python3.10/site-packages/onnxru
execstack -c PATH_TO_PROJECT_DIRECTORY/.venv/lib/python3.10/site-packages/onnxruntime/capi/onnxruntime_pybind11_state.cpython-310-x86_64-linux-gnu.so
```

### Data Sources & Datasets
- `popular_smiles.csv`: ~16,000 drug-like molecules sourced from [Big Molecules SMILES Dataset](https://www.kaggle.com/datasets/yanmaksi/big-molecules-smiles-dataset) on Kaggle
- **USPTO patent data**: Downloaded automatically via the `download_public_data` command from aizynthfinder.
- **ZINC database**: Downloaded automatically via the `download_public_data` command from aizynthfinder.

> **Note**: This project's license does not apply to the external datasets, API's or tools. Please refer to their respective licenses and terms of use.


## 📄 License
Expand Down
Loading