The Agent Skills Directory

[DYNAMIC_EXECUTION]: The script scripts/setup_check.py uses the __import__ function to programmatically verify the installation of necessary dependencies. This operation is performed against a predefined list of standard scientific packages to ensure the environment is correctly configured for molecular docking simulations.\n- [EXTERNAL_DOWNLOADS]: The skill documentation refers to the official GitHub repository for DiffDock (github.com/gcorso/DiffDock.git) and official Docker images for environment setup. These are established and well-known sources for the scientific software provided by the skill.\n- [COMMAND_EXECUTION]: The skill utilizes shell commands through the Bash tool to run the DiffDock inference engine and its associated helper scripts for batch preparation and results analysis. These commands are well-documented and consistent with the primary purpose of structural biology tasks.

diffdock