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 calculationsDefault: Output for SZYBKI - Small Molecule Hydrogen-Only Minimization Failed Dataset (dataset_out) : Output dataset of failed calculationsDefault: Failed Output for SZYBKI - Small Molecule Hydrogen-Only Minimization