Adds hydrogen atoms to produce an all-atom structure.
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
Molecules in Maestro, Sd, Mol2 or Pdb format
Molecules with hydrogens added in Maestro, Sd, Mol2 or Smiles format
Wait a sec! You want to explore and install nodes even faster? We highly recommend our
NodePit for KNIME
extension for your KNIME Analytics Platform.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well?
Do you think, the search results could be improved or something is missing?
Then please get in touch! Alternatively, you can send us an email to email@example.com,
follow @NodePit on Twitter,
or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.