AromaTools
AromaTools is a Python package designed for the analysis of aromaticity using three main approaches.
Aromaticity Criteria
Magnetic Criteria (AroMagnetic)
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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
Electronic Criteria (AroElectronics)
Coming soon...
Installation
Install using pip:
pip install aromatools
1 maintainer
Metadata
1 maintainer
Release files for aromatools 0.2.45
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
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| aromatools-0.2.45.tar.gz | 67.8 kB | Without provenance | Details |
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| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| aromatools-0.2.45-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 148.0 kB
Release files / aromatools-0.2.45.tar.gz
| Download URL | aromatools-0.2.45.tar.gz |
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Release files / aromatools-0.2.45-py3-none-any.whl
| Download URL | aromatools-0.2.45-py3-none-any.whl |
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| Size | 80.2 kB |
| Tags | Python 3 |
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