ORD (Open Reaction Database) Chemical Reaction Predictor

Hi all!

I’m a chemist in R&D department of a Japanese company and want to be a data scientist!
I tried to creat my first app, ORD Chemical Reaction Predictor, with Streamlit!

This app can find organic reaction data containing your input compounds from the dataset of over 300,000 entries in the Open Reaction Database.
Even when the compound is not present in the dataset, app attempts products prediction using GPT-3.5 trained on reaction SMILES.

A simple way to use the app is as follows;

  1. First, let’s access app!
  2. Draw the structures of the two compounds whose reactions you want to search for! Compound information can be obtained from the PubChem database.
  3. Press the “Predict” button to explore reaction data from the Open Reaction Database!

Although it is still immature, I would like to further improve its performance in the future.
If you have any questions, I would be happy to answer!

App: ORD Chemical Reaction Predictor - a Hugging Face Space by kumasan681104
Source: GitHub - KatsumiYamashita/ORD_Chemical_Reaction_Predictor

*This app was created by participating in the coaching program of Suguru Tanaka.

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Wow! That looks like a great app, also very visually pleasing! :hugs:

Bioinformatics isn’t my thing, but I’ll share it with my colleague @dataprofessor, who I am sure will make good use of it! :blush:

Happy Streamlitin!’ :balloon:


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@kumasan681104 That’s super awesome, as a former Bioinformatics professor, I certainly think this is a useful app for chemists.

P.S. Thanks @Charly_Wargnier for tagging :slight_smile:

Best regards,

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@Charly_Wargnier and @dataprofessor

Thank you for your reply!
I am very honored to receive your compliment.

I will do my best to create better apps for chemists.

Best regards,
Katsumi Yamashita

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