├── .travis.yml ├── LICENSE ├── README.md ├── notebooks ├── Lithium Blood-Brain-Barrier Penetration.ipynb ├── MeltingPoint.ipynb ├── Sigma-2 Receptor Selective Ligands.ipynb └── USP Inhibition.ipynb ├── requirements.txt ├── setup.py └── smdt ├── __init__.py ├── classification.py ├── data_processing.py ├── datasets.py ├── descriptors ├── AtomProperty.py ├── AtomTypes.py ├── __init__.py ├── basak.py ├── burden.py ├── cats2d.py ├── charge.py ├── connectivity.py ├── constitution.py ├── estate.py ├── geary.py ├── kappa.py ├── moe.py ├── moran.py ├── moreaubroto.py └── topology.py ├── examples ├── Li Blood-Brain-Barrier Penetration Set.csv ├── MeltingPoint.csv ├── Sigma-2 Receptor Selective Ligands.csv └── USP-Inhibition.csv ├── metrics.py ├── molecular_descriptors.py ├── regression.py ├── utils.py └── version.py /.travis.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/BeckResearchLab/PyMolSAR/HEAD/.travis.yml 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