Use a Python package boilerplate

ersilia-os / xai4chem

Basic explainable AI for QSAR chemistry models

GNU General Public License v3.0

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Use a Python package boilerplate #1

Closed miquelduranfrigola closed 9 months ago

miquelduranfrigola commented 9 months ago

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 commented 9 months ago

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 commented 9 months ago

I will close this

miquelduranfrigola commented 9 months ago

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 commented 9 months ago

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

HellenNamulinda commented 9 months ago

This was addressed in the commit: https://github.com/ersilia-os/xai4chem/commit/adff61ccb69b42397ee53dd1b0154abc2e475c2d