AtomicChargeCalculator

KO | EN

gitlite — search

#typescript #python #react #llm #nextjs #deep-learning #open-source #linux #llms #solana #mcp-server #mcp

AtomicChargeCalculator

★ 16 Open GitHub ↗

Atomic Charge Calculator III (ACC III) is an application for fast calculation of partial atomic charges.

// repository documentation

Was this content helpful?

★ 0 (0 ratings)

[![zenodo](https://zenodo.org/badge/DOI/10.1093/nar/gkag379.svg)](https://doi.org/10.1093/nar/gkag379)
[![License](http://img.shields.io/badge/license-MIT-green.svg?style=flat)](https://raw.githubusercontent.com/sb-ncbr/AtomicChargeCalculator/master/LICENSE)

# Atomic Charge Calculator III

[Atomic Charge Calculator III](https://acc.biodata.ceitec.cz) (ACC III) is a web application for fast calculation of partial atomic charges.

The computations are carried out by its C++ [ChargeFW2](https://github.com/sb-ncbr/ChargeFW2), which can also be used as a standalone application.
It features [20 empirical methods](https://acc.biodata.ceitec.cz/methods.pdf) along with parameters from the literature.

## How to cite
If you found Atomic Charge Calculator helpful, please cite:

[Raček T., Pilát M., Schindler O., Bučeková G., Tichý D., Berka K., Svobodová R. (2026). Atomic Charge Calculator III: a modern platform for calculating partial atomic charges. Nucleic Acids Research](https://doi.org/10.1093/nar/gkag379).

AtomicChargeCalculator

Explore Similar Repositories

Was this content helpful?

Recent Feedback

Download README