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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.