Browsing NTNU Open by Author "Foscato, Marco"

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DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules

Foscato, Marco; Venkatraman, Vishwesh; Jensen, Vidar Remi (Peer reviewed; Journal article, 2019)

A general-purpose software package, termed DE Novo OPTimization of In/organic Molecules (DENOPTIM), for de novo design and virtual screening of functional molecules is described. Molecules of any element and kind, including ...