aromatools 0.2.29

Tools for aromaticity evaluation

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:

pip install aromatools