proteinspy 1.0.0

A Poetry package to analyze protein structure from .cif files

Proteinspy

This is a python package based on Poetry.

This repository can be used to find the Resolution, Missing residues, Ligands, and Chains in any Protein sample uploaded. The sample must be in a .cif file for the pipeline to run properly.

📚 Data

A sample protein, has been given, and can also be accessed from the PDB, among many other samples.

🗒️ Requirements

python poetry and its pre-requisites must be available on the system.

🚀 To run the pipeline,

1. For a mode based implementation

cd "<your complete folder path>"
poetry install    #installs all the dependencies of the package

poetry run proteinspy analyze 10AJ.cif    #replace the protein input name with your own file if you're using a different input or a filename

2. For an argument based implementation

cd "<your complete folder path>"
poetry install    #installs all the dependencies of the package

poetry run proteinspy resolution 10AJ.cif    #gives the resolution of the protein
poetry run proteinspy ligands 10AJ.cif       #gives the ligands in the protein
poetry run proteinspy missing 10AJ.cif       #gives the missing residues in the protein
poetry run proteinspy chains 10AJ.cif        #gives the chains in the protein

📈 Future Enhancements

• UI/UX
• Containerisation, using docker

⚠️ NOTE

This is an open-source project, and any contribtions, even if not mentioned in the future enhancements section, are welcome.