acceltools 0.2.0

Extension tools for ACCeL: document export, ECD/UV/NMR analysis, plotting, and puckering.

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 acceltools

Dependencies

• ACCeL (https://github.com/kfchem/accel)

• Python >= 3.9

• numpy, pandas, matplotlib, scipy, python-docx

License

MIT License

Repository

GitHub: https://github.com/kfchem/acceltools