Mariewelt / OpenChem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Home Page:https://mariewelt.github.io/OpenChem/

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Predicting value of external data from GCNN model developed

pramodkp opened this issue · comments

Hi ,
I am curious to know that how to predict the external dataset for a trained model.

For example , I did train and evaluate the GCNN model for logP data and model is giving test set R-squared score of 0.90.
Now I want some 10 molecules logP prediction then how to do it ?

thanks
Pramod