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AMADAR: a python-based package for large scale prediction of Diels-Alder transition state geometries and IRC path

Bienfait K Isamura1, Kevin A Lobb2,3

  • 1Department of Chemistry, Rhodes University, Makhanda, 6140, South Africa.

Journal of Cheminformatics
|June 15, 2022
PubMed
Summary

AMADAR is a Python tool that automates Diels-Alder transition state geometry prediction and analysis. It successfully predicts geometries and analyzes reaction forces, aiding in understanding reaction synchronicity.

Keywords:
Diels–Alder reactionFinite difference approachHellman–Feynman forceRDKitReaction force analysis

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