Metadata-Version: 2.1
Name: AEFG
Version: 1.0.1
Summary: AEFG is an atomic environment-based functional group fragmentation method.
Author: dehang wang
Author-email: 
Keywords: python,menu,dumb_menu,windows,mac,linux
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Developers
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Description-Content-Type: text/markdown


# AEFG (Atomic Environment-based Functional Group)

## Overview

AEFG is an advanced cheminformatics algorithm for molecular fragmentation that decomposes small molecules into their constituent functional groups based on atomic environment analysis. This tool provides a systematic approach to break down molecular structures into chemically meaningful substructures, enabling functional group-level analysis of chemical compounds.

## Installation

### Prerequisites

- Python 3.6+

- RDKit (2021.03 or later)

```python
pip install aefg
```

## Basic Usage

```python
from AEFG import molecule_fg
from AEFG import rxn_fg

# Fragment a molecule
smlies = "NH2][C@@H](CC(=O)O)C(=O)O"
results = molecule_fg(smlies)
# output:[C@@H]N, C, O=CO, O=CO]

# Fragment a reaction
rxn_smlies= 'N[C@@H](CC(O)=O)C(=O)O.O=C(O)CCC(=O)C(=O)O>>N[C@@H](CCC(O)=O)C(=O)O.O=C(O)CC(=O)C(=O)O'
results = rxn_fg(rxn_smlies)

```

## License

AEFG is released under the MIT License.
