Metadata-Version: 2.4
Name: pepq
Version: 0.0.1
Summary: Toolkit for peptide modelling
Project-URL: homepage, https://github.com/Vivi-tran/PepQ
Project-URL: source, https://github.com/Vivi-tran/PepQ
Project-URL: issues, https://github.com/Vivi-tran/PepQ/issues
Project-URL: documentation, https://Vivi-tran.github.io/PepQ/
Author-email: Ngoc-Vi Nguyen TRAN <vi.tran@sund.ku.dk>
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.11
Requires-Dist: joblib>=1.4.2
Requires-Dist: mapie==0.9.0
Requires-Dist: numpy>=2.2.0
Requires-Dist: pandas>=2.2.0
Requires-Dist: rdkit>=2025.3.2
Requires-Dist: scikit-learn>=1.4.0
Requires-Dist: seaborn>=0.13.2
Requires-Dist: xgboost>=3.1.2
Provides-Extra: all
Requires-Dist: pandas>=2.2.0; extra == 'all'
Description-Content-Type: text/markdown

# PepQ

![PepQ logo](https://raw.githubusercontent.com/Vivi-tran/PepQ/main/data/pepq.png)

**PepQ** — Calibrated scoring function for peptide–protein complexes.

**Install**
```bash
pip install pepq
```

**Usage**
```python
from pepq.pepq import PepQ
from pepq.io import load_json
from pepq.data import build_data

pipe = PepQ.load()
data = load_json(data_path)
data = build_data(data, None)

conf = pipe.predict_confident(data, threshold=None)
y_pred = conf.confident_predictions
```