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Author:
Kacper Szot, Maciej Nowakowski, Kinga Bunkowska, Jakub Adamczyk, AGH ML & Chemoinformatics Group
Summary:
A modern, extendible platform for ligand-based virtual screening benchmarking. Automates data downloading, preprocessing, ML training, evaluation, and statistical analysis. Supports multiple datasets, molecular embeddings (fingerprints and pretrained neural networks), similarity search, and ML classifiers for identifying bioactive compounds.
Latest version:
1.2.1
Required dependencies:
bbt-test
|
hf-xet
|
huggingface-hub
|
joblib
|
lightgbm
|
matplotlib
|
numpy
|
pandas
|
pandas-stubs
|
pyarrow
|
rdkit
|
requests
|
scikit-fingerprints
|
scikit-learn
|
scipy
|
seaborn
|
tqdm
Optional dependencies:
pre-commit
|
pytest
|
pytest-cov
|
ruff
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