semvec/pypi-packages huggingface dataset:
exia 0.1.0
A tool for preparing protein structures for simulation studies
Requires Python: >=3.8

# exia - PDB preparation tool

exia is a command-line tool for preparing protein structure data in the PDB format for use in structural bioinformatics analyses.

## Features

- Downloads PDB files from the RCSB PDB database
- Selects and saves specific chains from the PDB file
- Calculates the coordinates for adding an additional oxygen atom
- Adds an oxygen atom to the PDB file in order to make the Compound I (CpdI)
- Cleans the PDB file by removing unnecessary ligands or residues and adding missing atoms
- Removes extra hydrogen atom on cysteine axial ligand of CpdI

## Installation

exia requires Python 3.8 or higher and the following dependencies:

- argparse
- sys

To install exia, use pip:
pip install exia

## Usage

To prepare a PDB file, use the `exia` command followed by the PDB ID and a list of chain IDs:
exia 6DWN A


This will download the PDB file for the protein structure with PDB ID `1abc`, select the chains with IDs `A`, `B`, and `C`, and perform the necessary preparation steps. The resulting PDB file will be saved in a directory with the same name as the PDB ID.

## Contributing

If you encounter any bugs or have a feature request, please open an issue on the [exia GitHub repository](https://github.com/user/exia).

To contribute code to exia, please follow these guidelines:

- Fork the repository and create a new branch for your changes.
- Write tests for any new functionality.
- Follow the existing code style.
- Run the tests and ensure that they pass before submitting a pull request.

## License

exia is released under the MIT License. See the [LICENSE](LICENSE) file for details.

Copyright (c) 2021 John Doe