Standardize behaviors and designs in rdock-utils

CBDD / rDock

rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.

https://rdock.github.io

GNU Lesser General Public License v3.0

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Standardize behaviors and designs in rdock-utils #110

Open ggutierrez-sunbright opened 5 months ago

ggutierrez-sunbright commented 5 months ago

Some of the tools in rdock-utils differ in their behavior (toward or from configuration parameters) and the look and feel.

before the official release, we need to make the experience more homogeneous.

this includes, but is not limited to:

having all configuration dataclasses separated from parsing (probably in the same file as the tool)
having a subpackage for each tool (right now the most simple ones are single files)
descriptions and help messages