Metadata-Version: 2.1
Name: dilipred
Version: 4.0.1
Summary: DILIPRedictor is an open-source app framework built specifically for human drug-induced liver injury
Author: Manas Mahale
Author-email: manas.mahale@bcp.edu.in
Requires-Python: >=3.9,<3.12
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Dist: MolVS (==0.1.1)
Requires-Dist: dimorphite-dl (>=1.3.2,<2.0.0)
Requires-Dist: loguru (>=0.7.2,<0.8.0)
Requires-Dist: mordred (==1.2.0)
Requires-Dist: numpy (==1.23.5)
Requires-Dist: pandas (==1.5.2)
Requires-Dist: rdkit (==2023.9.2)
Requires-Dist: scikit-learn (==1.2.0)
Requires-Dist: shap (==0.41.0)
Description-Content-Type: text/markdown

# DILIPRedictor

DILI Predictor is an open-source app framework built specifically for human drug-induced liver injury (DILI)

DILI Predictor employs eleven proxy-DILI labels from in vitro (e.g., mitochondrial toxicity, bile salt export pump inhibition) and in vivo (e.g., preclinical rat hepatotoxicity studies) datasets along with pharmacokinetic parameters, structural fingerprints and physicochemical parameters as features.

Select from the sidebar to predict DILI for a single molecule! For bulk jobs, or local use: use code from Github page: https://github.com/srijitseal/DILI_Predictor

## Installation

### Install using `PyPI`

```sh 
pip install dilipred
```

### Build from source using `python-poetry`

```sh
git clone https://github.com/Manas02/dili-pip.git
cd dili-pip/
poetry install 
poetry shell
poetry build
```

## Usage

### Running `DILIPredictor` as CLI

#### Help
Simply run `dili` or `dili -h` or `dili --help` to get the helper.
![](https://github.com/Manas02/dili-pip/raw/main/dilipred_help.png?raw=True)

#### Inference given SMILES strings
Output is stored in a directory with the name in the format `DILIPRedictor_dd-mm-yyyy-hh-mm-ss.csv`
Use `-d` or `--debug` to get more info.

![](https://github.com/Manas02/dili-pip/raw/main/dilipred_run.png?raw=True)

### Running `DILIPRedictor` as Library

```py
from dilipred import DILIPRedictor


if __name__ == '__main__':
    dp = DILIPRedictor()
    smiles = "CCCCCCCO"
    result = dp.predict(smiles)
```

## Cite

If you use DILIPred in your work, please cite:

> Improved Early Detection of Drug-Induced Liver Injury by Integrating Predicted in vivo and in vitro Data;
> Srijit Seal, Dominic P. Williams, Layla Hosseini-Gerami, Ola Spjuth, Andreas Bender
> bioRxiv 2024.01.10.575128; doi: https://doi.org/10.1101/2024.01.10.575128


