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AlexanderKroll / ESP

MIT License
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How to do inference on new data points #2

Closed zas97 closed 1 year ago

zas97 commented 1 year ago

How do you do inference given a new sequence and a smiles molecule?

AlexanderKroll commented 1 year ago

Hi zas97,

sorry for my late response. If you want to make predictions for a new enzyme-small molecule pair, you can for example use our web server: https://esp.cs.hhu.de/ES_pred_single . If you want to make predictions using a python function, I can upload easy usable python functions to a GitHub repository for you.

zas97 commented 1 year ago

Yes please, I would appreciate it

AlexanderKroll commented 1 year ago

Here is the repository containing only the ESP prediction function: https://github.com/AlexanderKroll/ESP_prediction_function