Patrick Walters

example_configs/logp_gcnn_config.py refers to ./benchmark_datasets/Lipophilicity_dataset/Lipophilicity_train.csv ./benchmark_datasets/Lipophilicity_dataset/Lipophilicity_test.csv This directory doesn't exist, the directory should be benchmark_datasets/logp_dataset In addition, the dataset in this directory is not split into train and test.

It appears that the CDN for lore.js https://unpkg.com/[email protected]/dist/lore.js no longer works.

Is there a way to not display mols2grid-id

2

It appears that mols2grid-id is displayed in the upper left of each cell. Is there a way to turn this off and not display mols2grid-id.

Making sense of PDB files generated by DiffDock-PP

4

Thank you for providing an example showing how to run DiffDock-PP inference with PDB files. I was able to run the example you provided, but I'm confused by the output....

A bit more explanation of FPSim2Engine.substructure

1

First, thank you for a very helpful piece of code. Second, could someone provide a bit more explanation for the FPSim2Engine.substructure function? I'm a bit confused by the search results....

[BUG] AttributeError: 'Trainer' object has no attribute 'scaler'

3

### Describe the bug When I run the code below, I get an exception`AttributeError: 'Trainer' object has no attribute 'scaler'`. The stack trace is shown below the code. ```python from...