Recompute Bonds

Description

Recompute the atomic bonds disregarding the ones already present in the molecule.

Input Ports

molecule_in MolecularDataType Molecular data.

Parameters

H bonds toggle Enable computation of H bonds.
Freeze bonds toggle Don't recompute bonds.
Bonding Range Adjustment slider Percentage of variation of the maximum distance between atoms to form a bond.
H Bonding Range Adjustment slider Percentage of variation of the maximum distance between H and an atom to form a bond.
H Bond Max Distance slider Maximum lenght of an H bond.
H Bond Max Angle slider Maximum angle HXY (in X__H..Y where .. is the H bond) to form an H bond.

Output Ports

molecule MolecularDataType Molecular data with the newly computed bonds.