Sara Wirsing
since 05/2024: Computational Chemist in Group Digital Innovation @Merck KGaA
2022 - 2024: PostDoc in Data Science/Sustainability @Merck Electronics KGaA
2018 - 2022: PhD in Computational Chemistry @Julius-Maximilians-Universität Würzburg, Germany
Session
07-11
16:30
30min
GreenSpeed: Sustainable Chemical Synthesis Right from the Start
Helmut Hänsel, Sara Wirsing
“GreenSpeed” leverages Julia and the GenieFramework to calculate sustainability KPIs for the synthesis of complex organic chemicals. We cover the display of chemical reaction trees, their visualization in a Sankey Diagram and editable trees and tables to allow for the manual correction of incomplete or wrong datasets. We also show an admin panel for debugging, file modification and application of hotfixes.
General
REPL (2, main stage)