@datagrok/reinvent4 v1.0.1

Reinvent4

The Reinvent4 is a plugin that seamlessly integrates the Reinvent4 molecular design tool with the Datagrok platform.

Reinvent4 is a powerful tool for de novo molecular design, scaffold hopping, R-group replacement, linker design, molecule optimization, and other small molecule design tasks.

Getting Started

Configuring Reinvent4

The plugin includes several pre-configured configuration files. If you need a custom configuration, follow the official Reinvent4 instructions.

Once your configuration is ready, place the files in a folder under System:AppData/Reinvent4/reinvent.

The folder name will automatically appear as the configuration name in the Datagrok plugin UI.

Generating Molecules

1. Navigate to Chem > Generate molecules....
2. In the dialog, configure the following parameters:
   • Ligand seed: The starting point for ligand generation.
   • Optimize: The optimization criteria (folder where all configuration files will be stored).
3. Click Run to start the molecular generation process.