acceltools is an extension toolkit for ACCeL, designed to enhance molecular structure analysis and computational chemistry workflows.
It supports document export, ECD/UV/NMR analysis, reaction plotting, puckering parameter evaluation, and structural scanning, all based on molecular data managed by ACCeL.
Features
Export molecular data to TXT / DOCX formats
Calculate and visualize ECD and UV spectra
Assign and compare NMR chemical shifts
Generate reaction energy diagrams and scatter plots
Analyze Cremer–Pople puckering parameters
Perform bond/angle/dihedral coordinate scanning
Output structured results as pandas.DataFrame
Installation
pip install acceltoolsDependencies
ACCeL (https://github.com/kfchem/accel)
Python >= 3.9
numpy, pandas, matplotlib, scipy, python-docx
License
MIT License
Repository
1 maintainer
Metadata
1 maintainer
Release files for acceltools 0.2.0
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| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| acceltools-0.2.0-py3-none-any.whl | Python 3 | none | any | Details |
Release files / acceltools-0.2.0-py3-none-any.whl
| Download URL | acceltools-0.2.0-py3-none-any.whl |
|---|---|
| Size | 19.1 kB |
| Tags | Python 3 |
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