FreeForm - Ligand Solvation Energies with SZYBKI¶
FreeForm - Ligand Solvation Energies with SZYBKI is a tool for estimating the small molecule solvation free energy. The term “Solvation energy” is defined here as the standard free energy of transferring a compound from the gaseous phase into dilute aqueous solution.
The minimal input into FreeForm Solvation Energies is a dataset of molecules in n 1D (SMILES), 2D (SD, mol2) or 3D format.
Output from the FreeForm Solvation Energies floe consists of the electrostatic, hydrophobic and the total solvation energy of the input compounds. The unit of free energy is kcal/mol.
Extra Required Parameters
Database Molecules (data_source) : Dataset containing one or more molecules Failed Dataset (dataset_out) : Output dataset of failed calculationsDefault: Failed Output for FreeForm - Ligand Solvation Energies with SZYBKI Output Dataset (dataset_out) : Output dataset of successful calculationsDefault: Output for FreeForm - Ligand Solvation Energies with SZYBKI