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GitHub / MolecularAI / QSARtuna
QSARtuna: QSAR model building with the optuna framework
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/MolecularAI%2FQSARtuna
Stars: 44
Forks: 7
Open Issues: 3
License: None
Language: Jupyter Notebook
Repo Size: 77.4 MB
Dependencies:
26
Created: over 2 years ago
Updated: about 1 month ago
Last pushed: about 2 months ago
Last synced: about 1 month ago
Topics: compchem, computational-chemistry, hyperparameter-optimization, optuna, qsar, qsar-models, smiles-strings
Files
Dependencies
- coverage ^5.5 develop
- nbsphinx ^0.8 develop
- notebook ^6.4 develop
- pytest ^6.2 develop
- pytest-datadir ^1.3 develop
- recommonmark ^0.7 develop
- seaborn ^0.11 develop
- sphinx ^4.1 develop
- sphinx-apischema ^0.1 develop
- sphinx-rtd-theme ^1.0.0 develop
- apischema ^0.17
- dill ^0.3
- jsonpickle ^2.0
- mlflow ^1.19
- numpy <1.20
- optuna ^2.9
- pandas ^1.0
- python ~3.7
- rdkit-pypi ^2021.03
- scikit-learn ~0.21
- typing-extensions ^3.10
- xgboost <1.4
- actions/checkout v4 composite
- actions/configure-pages v4 composite
- actions/deploy-pages v4 composite
- actions/upload-pages-artifact v3 composite