LigPrep Steps

This category contains 5 nodes.

Desalter 

Eliminates all molecules except the molecule with the largest number of atoms in each structure.

Ionizer 

Produces multiple structures for each input structure, with different combinations of ionized states based on the ionizable groups present.

Neutralizer 

Neutralizes functional groups where possible by adding or removing protons.

Stereoizer 

Labels stereochemical features or generates structures based upon the chiral properties of the chiral atoms in the structure.

Tautomerizer 

Generates probable tautomeric states.