As we have now discussed all the necessary fundamentals so far, here is an example from the official DeepChem repositories, used to predict the Ki of ligands to a protein. It is based on a tutorial at https://deepchem.io/docs/notebooks/BACE.html.
Recall that Ki is an important metric for a ligand binding to a protein.
Small changes were required in the code. MultiTaskClassifier has been deprecated, so it has been modified to MultitaskClassifier. plt was replaced with plot for clarity.
The following is the GitHub page of DeepChem: github.com/deepchem/deepchem.
So, let's now look at the tutorial. You can use PyCharm if you want to see the output step by step and tally it with the code at the same time. The molecule ...