mdna 0.0.2

Software module for DNA structure analysis and generation

MDNA: Molecular DNA Structure Generation and Analysis Toolkit

Description

MDNA is a powerful molecular modeling tool designed to bridge the gap in generating starting structures for DNA and DNA-protein complexes for molecular dynamics (MD) simulations. By leveraging rigid body models, this tool enhances the precision in representing DNA structures, allowing for the inclusion of non-canonical bases, the adjustment of Watson-Crick to Hoogsteen configurations, methylation patterns, and structural extensions. It also provides robust analytical capabilities for MD simulations, calculating geometric properties, curvature, and protein-DNA interaction profiles.

Installation

To install MDNA use pip:

pip install mdna

Or if you want to install the most recent version of MDNA, follow these steps:

git clone --recurse-submodules https://github.com/heezch/mdna.git

After that go to the 'mdna' project folder and do:

pip install .

Usage

See our documentation page

Contributing

We welcome contributions from the community! To contribute:

• Fork the repository.
• Create a new branch (git checkout -b feature-branch).
• Make your changes and commit them (git commit -am 'Add new feature').
• Push to the branch (git push origin feature-branch).
• Create a new Pull Request.

Please ensure your code adheres to our coding standards and includes relevant tests.

License

This project is licensed under the MIT License. See the LICENSE file for details.