SZYBKI - Small Molecule Hydrogen-Only MinimizationΒΆ

SZYBKI - Small Molecule Hydrogen-Only Minimization is a tool for adjusting hydrogen atoms in a ligand. This floe is not setup to adjust hydrogen atoms in protein-like structures and rejects such molecules to the failure port.

The minimal input into this floe is a dataset of molecules in 3D format.

Extra Required Parameters

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