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exalearn / electrolyte-design

Workflow tools for electrolyte design project
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Integrate combinatorial generation of molecules #4

Open WardLT opened 3 years ago

WardLT commented 3 years ago

Create a series of function that will generate new molecules by combinations of good molecules.

WardLT commented 3 years ago

https://github.com/DrrDom/crem is a good option for doing this.

WardLT commented 3 years ago

Recent work out of Alan's group: https://pubs.rsc.org/en/content/articlelanding/2021/SC/D1SC00231G#!divAbstract

There is source code too! https://github.com/aspuru-guzik-group/stoned-selfies