frequencykg/BBB_calculator

Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)

BBB_calculator

Implements the blood brain barrier score described in the following paper

J. Med. Chem. 2019, 62, 21, 9824-9836

https://doi.org/10.1021/acs.jmedchem.9b01220

Install

pip install BBB_calculator

Use

from BBB_calculator import BBB_score

score = BBB_score(1, 20, 300.29, 1, 7, 122.46, 2.86)
print(score)
# Prints: 1.815645...

For more detailed documentation, see: https://frequencykg.github.io/BBB_calculator/

Publish

To publish a new version of this package:

python setup.py sdist

# Install sphinx with: pip install -U sphinx
make html

# Install twine with: pip install twine
twine upload dist/*