Metadata-Version: 2.4
Name: aromatools
Version: 0.2.29
Summary: Tools for aromaticity evaluation
Author: Fernando Martínez-Villarino, Mesías Orozco-Ic, Gabriel Merino
License-Expression: MIT
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: matplotlib
Requires-Dist: ase
Requires-Dist: pymatgen
Requires-Dist: networkx
Dynamic: license-file

# AromaTools

AromaTools is a Python package designed for the **analysis of aromaticity** using three main approaches.

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## Aromaticity Criteria

### Magnetic Criteria (AroMagnetic)

- NICS-based analysis:
  - NICS-SP
  - NICS-2D
  - NICS-3D
  - NICS-scan
  - INICS (Integral NICS)

- Evaluation of ring current strength via numerical integration

- Reconstruction of the induced magnetic field (Bind) from the 
  nuclear magnetic shielding tensor under an external magnetic field (Bext)

- Molecular orbital decomposition of the shielding tensor

- Pseudo-pi model implementation for pi-electron magnetic response analysis

- Generation of scalar fields (.cube) and visualization grids (.vtk)

These tools enable quantitative and qualitative characterization of aromaticity, antiaromaticity and magnetic response in molecular systems.

### Geometric Criteria (AroGeometric)

- Bond Length Alternation (BLA)
- HOMA index
- HOMER index (excited state aromaticity)
- HOMAc index

Interpretation:

- HOMA = 1 → aromatic
- HOMA = 0 → non-aromatic
- HOMAc = −1 → antiaromatic

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### Electronic Criteria (AroElectronics)

Coming soon...

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## Installation

Install using pip:

```bash
pip install aromatools
