semvec/pypi-packages huggingface dataset:
adme-py 0.1.0
Tool to calculate ADME properties in python.
License: MIT License
Requires Python: >=3.8
Keywords: adme, cheminformatics


![ADME-py-logo_large](https://github.com/mcnaughtonadm/adme-py/assets/47539433/a2b53c05-8d36-4798-ad51-111823527217)

# adme-py 💊
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`adme-py` is a Python package that leverages open-source tools such as `rdkit` to generate *Absorption*, *Distribution*, *Metabolism*, and *Excretion* (and sometimes including *Toxicity*) summaries for molecules. 

It seeks to mimic the outputs provided by commonly-used tools such as [SwissADME](http://www.swissadme.ch/index.php) and [others](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9864198/) but is not restricted to a web application and can be imported or used through the command-line. This allows for nicer integration between other Python scripts.

# Installation 🪛 

To install `adme-py` run the following:

```bash
pip install adme-py
```

or install from github directly with:

```bash
pip install git+https://github.com/mcnaughtonadm/adme-py.git
```

# How to Run 🏃

To run `adme-py` in it's most basic form, you can do the following:

```python
from adme_py import ADME

summary = ADME("Cc1ccccc1").calculate()

summary.properties["physiochemical"]["tpsa"]
```

# License 📜

The code in this package is licensed under the [MIT](LICENSE) License.