Streamlit app improvements

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 5 months ago

GemmaTuron commented 5 months ago

To improve in the app:

[x] How the buttons are triggering the model predictions and the generation of molecules
[x] Ensure no duplicate molecules appear in the generation step
[x] Make graphs of prediction values
[x] Implement LLM
[x] Synthesis planning debug ChemCrow or change tool

miquelduranfrigola commented 5 months ago

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

GemmaTuron commented 5 months ago

In this commit I have implemented all the changes, including

moving the graphs to altair for better images
adding the necessary graphs
adding dependencies in the dockerfile for deployment
making sure the buttons run in the right order We are only missing the synth acc if we want to add it @miquelduranfrigola

miquelduranfrigola commented 5 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 5 months ago

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

GemmaTuron commented 5 months ago

This commit closes this issue.