pksmart 0.1.2

PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules

PKSmart

Install

pip install pksmart

Install from source

1. Clone this repo

git clone https://github.com/Manas02/pksmart-pip

2. Pip install the PKSmart Package

pip install .

Note: Use pip install -e . to make an editable installation.

Usage

Help

Simply run pksmart or pksmart -h or pksmart --help to get helper.

Running PKSmart as CLI

Run pksmart -s or pksmart --smi or pksmart --smiles to run inference.

Running PKSmart as Library

import pksmart


if __name__ == "__main__":
    out = pksmart.predict_pk_params("CCCCCO")
    print(out)

Cite

If you use PKSmart in your work, please cite:

PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules Srijit Seal, Maria-Anna Trapotsi, Vigneshwari Subramanian, Ola Spjuth, Nigel Greene, Andreas Bender bioRxiv 2024.02.02.578658; doi: https://doi.org/10.1101/2024.02.02.578658