SZYBKI - Small Molecule MinimizationΒΆ

SZYBKI - Small Molecule Minimization is a tool for optimization of free ligands in the gas phase or in solution. Szybki Free Ligand is not setup to optimize protein-like structures and rejects such molecules to the failure port.

The minimal input into Szybki Free Ligand is a dataset of molecules in 3D format.

Extra Required Parameters

  • Failed Dataset (dataset_out) : Output dataset of failed calculations
    Default: Failed Output for SZYBKI - Small Molecule Minimization
  • Input Ligands (data_source) : Dataset containing molecules to minimize
  • Output Dataset (dataset_out) : Output dataset of successful calculations
    Default: Output for SZYBKI - Small Molecule Minimization