The Agent Skills Directory

[SAFE]: The skill facilitates a molecular docking workflow using established scientific software (smina, ADFR Suite, RDKit). All operations are consistent with the stated purpose of drug discovery and structural biology research.
[EXTERNAL_DOWNLOADS]: Installs dependencies from well-known registries including conda-forge and PyPI. It also retrieves structural data from the Protein Data Bank (PDB), which is a standard and trusted scientific repository.
[COMMAND_EXECUTION]: Employs subprocess.run to invoke the smina and prepare_receptor binaries. These executions are scoped to the intended scientific tasks and use specific, expected arguments.
[DATA_EXPOSURE]: No sensitive local files or credentials are accessed. Network activity is limited to downloading public scientific data from the PDB.

smina-molecular-docking