ersilia-os / ai2050-h3d-symposium-workshop

Material for a 2h introductory workshop on AI/ML for drug discovery
GNU General Public License v3.0
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Streamlit app improvements #2

Closed GemmaTuron closed 6 months ago

GemmaTuron commented 6 months ago

To improve in the app:

miquelduranfrigola commented 6 months ago

Quick update - I might do synthesis planning with Aizynthfinder (model eos526j)

GemmaTuron commented 6 months ago

In this commit I have implemented all the changes, including

miquelduranfrigola commented 6 months ago

Hi @GemmaTuron I did not succeed with retrosynthetic accessibility, not with RXN from IBM and not with AiZynthFinder. I have come up with something alternative using ChemSpace.

miquelduranfrigola commented 6 months ago

@GemmaTuron please feel free to close this issue when you consider it done.

GemmaTuron commented 6 months ago

This commit closes this issue.