Metadata-Version: 2.4
Name: aqorg
Version: 0.5.0
Summary: Estimate thermodynamic properties of aqueous organic compounds
Author-email: Grayson Boyer <gmboyer@asu.edu>
License: MIT
Project-URL: Homepage, https://github.com/worm-portal/aqorg
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE.txt
Requires-Dist: chemparse
Requires-Dist: pubchempy
Requires-Dist: sigfig
Requires-Dist: pandas
Requires-Dist: rdkit
Requires-Dist: wormutils
Dynamic: license-file

# AqOrg

Estimate the thermodynamic properties and HKF parameters of aqueous organic molecules using second order group additivity methods.
This [Jupyter notebook demo](https://gitlab.com/worm1/worm-library/-/blob/master/4-Thermodynamic-Property-Estimation/Introduction-Aq-Organic-Estimator.ipynb) introduces the underlying concepts.

## Installation

Install `AqOrg` with pip:

```
$ pip install aqorg
```

## Usage

See this [Jupyter notebook demo](https://gitlab.com/worm1/worm-library/-/blob/master/4-Thermodynamic-Property-Estimation/Aq-Organics-Feature-Demo/Aqueous-Organic-Molecules.ipynb) for examples.
