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Part of the RSC Open Chemical Sciences workshop series (). Colaboratory, or “Colab“ for short, allows you to write and execute Python in your browser, with Zero configuration required Free access to GPUs Easy sharing. This workshop is an introductory tutorial 0:00 Intro 9:43 Saving a copy of the notebook 20:08 Some basics: geometry optimisation 36:13 Getting a mol object from an xyz file 40:16 Getting the energy from the output 48:13 Reaction energy: pKa prediction 1:26:20 Barrier estimation: reaction smarts 1:43:29 Barrier estimation: atom_mapper 1:47:12 Concluding remarks Initial notebook: Final notebook:
