Simone Gallarati

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icon company Sigman Lab icon location Salt Lake City icon location Postdoctoral researcher in the Sigman and Doyle Labs, applying and developing data-driven computational tools to understand and optimise chemical reactions

Results 2 issues of Simone Gallarati

Stereoselectivity calculations

I have been trying to reproduce Example 10 (Stereoselectivity and Boltzmann populations) using the data provided in goodvibes/examples/gconf_ee_boltz. I get the following error when trying to read the --ee "*_R*:*_S*"...

Metaclass conflict

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Hi! I wanted to try running the intro_to_chemvae.ipynb example, I installed the environment via Anaconda, however I encountered the following issue when importing VAEUtils from chemvae.vae_utilis: TypeError: metaclass conflict: the...