SZYBKI - Small Molecule Hydrogen-Only Minimization

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

• Product-based/SZYBKI

• Solution-based/Small Molecule Lead-opt

• Task-based/Ligand Posing & Analysis

• Role-based/Computational Chemist

Description

SZYBKI - Small Molecule Hydrogen-Only Minimization adjusts 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.

Promoted Parameters

Title in user interface (promoted name)

SZYBKI settings

Force Field (force_field): Built-in force field model to be used.

• Type: string

• Default: sage_openff200

• Choices: [‘mmff94s’, ‘smirnoff99frost’, ‘parsley_openff100’, ‘parsley_openff111’, ‘parsley_openff121’, ‘parsley_openff131’, ‘sage_openff200’]

Custom FF File (ff): Custom smirnoff force field file. Entry in this field overrides any other force field selections

• Type: file_in