Use a Python package boilerplate

[miquelduranfrigola]

This repository should have the structure of a Python package. @HellenNamulinda you can gain inspiration from other Ersilia repositories such as lazy-qsar or stylia.

In short, I typically like to have:

• A src or xai4chem folder where the package code resides.
• A notebooks folder where I do my analyses and data processing
• A scripts folder where I have executable pipelines, also for analyses.
• An assets folder where I keep image files etc.
• A data folder
• A results folder
• All the necessary files, for example, a setup.py, a LICENSE, etc.

[miquelduranfrigola]

Hi @HellenNamulinda I have quickly had a look and it looks good to me. Feel free to close the issue or leave it open.

[HellenNamulinda]

I will close this

[miquelduranfrigola]

Hi @HellenNamulinda
I've quickly checked the setup.py file. I think the classifiers are not yet specified. We can start from python 3.10 in my opinion. Also, the keywords are somewhat redundant: explainable ai is equivalent to xai. Also, please check consistency between having a hyphen or not. Why drug-discovery has a hyphen and machine learning doesn't? Just pick a rule (hyphen or not hyphen) and stick to it.

[HellenNamulinda]

@miquelduranfrigola,
I will adjust those in the next PR.

[HellenNamulinda]

This was addressed in the commit: adff61c