pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.
https://grodecoder.streamlit.app/
BSD 3-Clause "New" or "Revised" License
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Do the packaging of the project #71

Open KarinDuong opened 1 week ago

KarinDuong commented 1 week ago

https://www.pyopensci.org/python-package-guide/package-structure-code/python-package-structure.html https://packaging.python.org/en/latest/tutorials/packaging-projects/ https://py-pkgs.org/03-how-to-package-a-python.html

KarinDuong commented 1 week ago

Here is how I imagine the structure of the package, is it ok for you ?

grodecoder/
├── LICENSE
├── pyproject.toml
├── README.md
├── environment.yml
├── data/
│   └── grodecoder/
│       └── databases/
│       └── exemples/
├── src/
│   └── grodecoder/
│   │   ├── __init__.py
│   │   └── grodecoder.py
│   └── mol_def/
│   │   ├── __init__.py
│   │   └── mol_def.py
│   └── search_into_PDB/
│   │   ├── __init__.py
│   │   └── search_into_PDB.py
│   └── streamlit_app.py
└── tests/ 
KarinDuong commented 5 days ago
grodecoder/
├── LICENSE
├── pyproject.toml
├── README.md
├── environment.yml
├── data/
│   └── databases/
│   └── exemples/
├── src/
│   └── grodecoder/
│   │   ├── __init__.py
│   │   └── grodecoder.py
│   │   └── mol_def.py
│   │   └── search_into_PDB.py
├── tests/ 
│   └── [...]
└── scripts/
│   └── streamlit_app.py
│   └── scrap_MAD.py
│   └── scrap_CSML.py

in the __init__.py, import all the function and constants (like : https://github.com/pierrepo/seq-to-first-iso/blob/master/seq_to_first_iso/__init__.py)