Pautodock

The release of PAutodock v1.0.1 introduces several enhancements aimed at improving functionality and user experience.

🧬 Improvements:

- Improved command line usage: The command line interface has been refined for better usability.
- New control parameters added:
- Exhaustiveness: This parameter has been included to enhance the global search capabilities.
- Num_modes: This parameter allows users to specify the number of poses to generate.

Users are encouraged to upgrade to this latest version to benefit from these improvements. Feedback and suggestions for future enhancements are welcome.

**Full Changelog**: https://github.com/gmrandazzo/PAutoDock/compare/v1.0.0...v1.0.1

🧬 Key Features:

* Automated molecular docking: Simplify the process of setting up and running docking simulations with AutoDock using an intuitive Python interface.
* Comprehensive support for ligand and receptor preparation: Automatically prepare ligands and receptors, including handling rotatable bonds, charge assignment, and adding hydrogens.
* Flexible configuration options: Tailor docking runs with custom parameters, including search algorithms and scoring functions.
* Seamless integration with Open Babel: Effortlessly convert between molecular file formats and manipulate ligand structures.
* Support for batch docking: Easily run multiple docking simulations in parallel for high-throughput virtual screening.
* Detailed output analysis: Generate reports with key docking metrics and visualize binding poses with built-in support for popular molecular viewers.