Release Notes - Version 1.3.0
Features and Enhancements
- Improved the speed of the reporting step.
- Modified the "start_gen" parameter in the configuration file to allow interruption or resuming by specifying any previously completed generation number.
- Added automatic stopping if no suitable molecules are found after docking or filtering, with the ability to modify parameters and resume the process.
- Overwrite previous data in the "workdir" directory to avoid report errors when running with existing results.
- Added additional parameters for filtering molecules based on properties and custom substructure filtering files.
- Optimized charge filtering.
- Enhanced protonation optimization.
Contributors
A special thanks to all the contributors who helped make this release possible!
Support and Feedback
If you encounter any issues or have any feedback, please create a new issue on the GitHub repository.