Janosch Menke comments

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                                            Janosch Menke

Smiles parser does throw error for invalid smiles on google collab

For example: ``` import rdkit rdkit.Chem.MolFromSmiles("CCc") ``` >>> [12:36:06] non-ring atom 2 marked aromatic

Smiles parser does throw error for invalid smiles on google collab

Hi sorry for being inactive @bp-kelley was right. When calling `rdBase.LogToPythonStderr()` it fixed the issue

Data availability

Yes I also could not find the datasets that are referenced in the two papers

How to deal with arbitrary share of adjacency matrix for each sample?

Hey Thomas, sorry that reopen the topic. But it seems there is not alot of people dealing with the issue of batched graph classification. I understand that you can block_diag...

How to deal with arbitrary share of adjacency matrix for each sample?

Thanks for the response. I got it right after I asked the question. I got confused bc I thought I would have to diagonalize the feature matrix as well. But...

Line Break Without the Pause

Hi thanks for the answer, but if I remove the pause or set it to zero it will also not pause after a lines have been completed right. So I...

Is there way to apply this to regular Linear layers

Actually the only adaption you need it if `if type(m) == torch.nn.Linear:` A `out x in x 1 x 1` will result in a `out x in` matrix when applying...

Pip cannot install PySide2 on ARM

Hi I can have a look into the requirements. I am also running the code from an ARM (M2) System, and I have not run into any issues. But I...

Pip cannot install PySide2 on ARM

Hi again, so I tried installing `metis` with Python 3.8 and Python 3.9 on my M2 Mac. And for both, it worked. I do not think that https://github.com/JanoschMenke/metis/issues/4, completely relates...

Robustness to SMILES Permutations

I just saw you have SMILES augmentation in your code. So I guess you performed some experiments with it already