coarsify 1.0.1

A Python tool for coarse-graining molecular structures

Coarsify

A Python tool for coarse-graining molecular structures from various file formats (.pdb, .gro, .mol, .cif, .xyz) into simplified representations using different coarse-graining schemes. Designed for researchers working with molecular dynamics simulations who need to approximate molecules as fewer spheres or perform structural analysis.

Features

• Multiple Input Formats: Supports PDB, GRO, MOL, CIF, and XYZ file formats
• Various Coarse-Graining Schemes:
  • Average Distance: Balls located at center of mass of residues with radius based on average distance of constituent atoms
  • Encapsulate Residues: Balls that minimally encapsulate atoms in a residue
  • Side Chain/Backbone Split: Separate beads for backbone and sidechain atoms
  • Martini: Pre-processed PDB files using CG-MARTINI force field mapping
• Mass-Weighted Options: Choose between mass-weighted or geometric center calculations
• Thermal Cushion: Add additional radius to account for thermal motion
• Hydrogen Handling: Option to include or exclude hydrogen atoms
• PyMOL Integration: Automatic generation of PyMOL scripts for visualization
• Multiple Output Formats: PDB files with coarse-grained structures and text files with coordinates and radii

Installation

From PyPI (Recommended)

pip install coarsify

From Source

1. Clone the repository:

   git clone https://github.com/your-username/coarsify.git
   cd coarsify
   

2. Install in development mode:

   pip install -e .
   

Prerequisites

• Python 3.7 or higher
• Required Python packages (automatically installed):
  • numpy >= 1.24.0
  • pandas >= 2.0.0

Usage

Graphical User Interface (Recommended)

The GUI provides an intuitive interface for all coarse-graining operations:

coarsify-gui

Or if installed from source:

python -m coarsify.src.gui.gui

GUI Features:

• File selection dialog for input structures
• Dropdown menus for all parameters
• Real-time parameter validation
• Help system with detailed explanations
• Output folder selection

Command Line Interface

For batch processing or scripting:

coarsify

Or if installed from source:

python -m coarsify

CLI Options:

• Interactive prompts for all parameters
• File dialog for input selection
• Multiple output location options

Coarse-Graining Schemes

1. Average Distance

• Description: Creates balls at the center of mass of residues
• Radius: Average distance of constituent atoms from the center
• Options: Mass-weighted or geometric center calculation
• Best for: General structural analysis and visualization

2. Encapsulate Residues

• Description: Creates minimal spheres that contain all atoms in a residue
• Radius: Minimum radius to encapsulate all residue atoms
• Best for: Preserving molecular volume and shape

3. Side Chain/Backbone Split

• Description: Separates backbone and sidechain atoms into different beads
• Variants:
  • Average Distance with split
  • Encapsulate with split
• Best for: Detailed analysis of protein structure and dynamics

4. Martini

• Description: Applies CG-MARTINI force field mapping
• Best for: Molecular dynamics simulations with MARTINI force field

Parameters

• Thermal Cushion: Additional radius (in Angstroms) added to account for thermal motion
• Mass Weighted: Use mass-weighted averaging for bead positions (vs. geometric center)
• Include Hydrogens: Include hydrogen atoms in coarse-graining calculations
• Split Residue: Separate backbone and sidechain into different beads

Output Files

For each coarse-graining operation, the following files are generated:

1. [name]_[scheme].pdb: Coarse-grained structure in PDB format
2. [name]_base.pdb: Copy of the original input structure
3. set_atom_colors.pml: PyMOL script for sphere visualization
4. [name]_[scheme].txt: Text file with coordinates and radii of coarse-grained beads

PyMOL Visualization

The tool automatically generates PyMOL scripts for easy visualization:

1. Load the coarse-grained PDB file in PyMOL
2. Run the generated set_atom_colors.pml script
3. The script will:
   • Set appropriate sphere radii for each bead
   • Apply color schemes based on residue types
   • Configure visualization settings

Example Workflow

1. Load Structure: Select your PDB file through the GUI
2. Choose Scheme: Select "Average Distance" for general analysis
3. Set Parameters:
   • Thermal cushion: 1.0 Å
   • Mass weighted: Yes
   • Include hydrogens: No
4. Run Coarse-Graining: Execute the process
5. Visualize: Open the output PDB in PyMOL and run the generated script

Integration with Vorpy

This tool was originally developed to work in conjunction with Vorpy for Voronoi diagram analysis of molecular structures. The coarse-grained representations can be used as input for Voronoi tessellation analysis.

Contributing

This tool is actively developed for molecular dynamics research. Contributions are welcome, particularly for:

• Additional coarse-graining schemes
• Support for new file formats
• Performance optimizations
• Documentation improvements

License

This project is licensed under the MIT License - see the LICENSE file for details

Citation

If you use this tool in your research, please cite:

@software{coarsify2024,
  author = {John Ericson},
  title = {Coarsify: A Python package for coarse graining molecular structures},
  year = {2024},
  publisher = {GitHub},
  url = {https://github.com/jackericson98/coarsify}
}

Contact

For questions, bug reports, or feature requests, please create an issue or contact [[e-mail]].