Metadata-Version: 2.1
Name: pksmart
Version: 0.1.1
Summary: PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules
Description-Content-Type: text/markdown
Requires-Dist: loguru (==0.7.0)
Requires-Dist: mordred (==1.2.0)
Requires-Dist: numpy (==1.23.5)
Requires-Dist: pandas (==1.5.2)
Requires-Dist: rdkit (==2022.9.2)
Requires-Dist: scikit-learn (==1.1.1)

# PKSmart

## Install

1. Clone this repo
```sh
git clone https://github.com/Manas02/pksmart-pip
```

2. Create a conda env (Recommended | Optional)
```sh
conda create --name pksmart
conda activate pksmart
```

3. Pip install the `PKSmart` Package
```sh
pip install .
```
> Note: Use `pip install -e .` to make an editable installation.

## Usage 

### Help
![](./pksmart_help.png)

### Running PKSmart as CLI
![](./pksmart_run.png)


### Running PKSmart as Library

```py
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
