molzip issues

Issue with descriptastorus

all packages installed but get: `AttributeError: module 'scipy.stats' has no attribute 'gibrat'. Did you mean: 'gilbrat'?` comes from `site-packages/descriptastorus/descriptors/rdNormalizedDescriptors.py` ``` ogger = logging.getLogger("descriptastorus") cdfs = {} for name, (dist, params,...

janweinreich

Colab notebook

1

I was having some issues with deepchem's dataset loading locally, so I thought it'd be nice to put this all together in a colab so people can play around more...

driesvr

Models

2

A little bit of an ambitious pull request... It would be nice to have more structure and a more compact main.py. - moved classifiers and regressors into separate files (TODO:...

EricBoittier

TODO (for me :) )

7

If useful can add benchmarks on regression on barriers (TS) on several datasets (such as those in https://zenodo.org/record/6937747)

janweinreich

Would like to contribute to the project

2

Hi Daniel, This is a really interesting work, if possible I would like to contribute to the project. I can work on some ablations. I was also wondering if we...

RishikeshMagar

Robustness to SMILES Permutations

2

Hi Guys, I was wondering if you guys looked into the effect of using random vs canonical SMILES. I would assume that it might be difficult to identify equal molecules...

JanoschMenke

TODO (For ME)

3

Apply the same regression and/or classification approaches currently, but try all possible gzip compression levels. My intuition says that varying levels of compression will add different levels of contextual information....

PowersPope

Getting Involved and Commenting

3

Hey Daniel, I added in some comments and Docstrings for the functions within `gzip_regressor.py` to help people understand what is happening. (people being myself) Thought I would upload it at...

PowersPope