AutoChem: A comprehensive tool for reaction prediction, network generation, and free energy calculation in chemistry

AutoChem is a software package consisting of two modules. The first module is a virtual chemical reactor that can generate reaction products starting from inserted reactants and reactions. The process can be iterated, calculating reactions of the products obtained from the previous steps. To avoid a...

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Bibliografische Detailangaben

Hauptverfasser:	Dhanalakshmi Vadivel, Daniele Dondi
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	Elsevier 2024-09-01
Schriftenreihe:	SoftwareX
Schlagworte:	Chemical reaction networks Automated DFT calculations KEGG Free energy calculations SMARTS reactions Cheminformatics
Online-Zugang:	http://www.sciencedirect.com/science/article/pii/S235271102400222X
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