AEFG 1.0.1

AEFG is an atomic environment-based functional group fragmentation method.

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)

pip install aefg

Basic Usage

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.