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Add Hydrogens

Schrödinger extension for KNIME Workbench version by Schrödinger

Adds hydrogen atoms to produce an all-atom structure.

Backend implementation

The command line tool applyhtreat is used to implement this node.


Column containing structure
Select column in the data input table containing the structures
Output Column Structure
Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaces Input - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Input Ports

Molecules in Maestro, Sd, Mol2 or Pdb format

Output Ports

Molecules with hydrogens added in Maestro, Sd, Mol2 or Smiles format


Std output/error of Apply H Treatment
Std output/error of Apply H Treatment

Best Friends (Incoming)

Best Friends (Outgoing)



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