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Delete Atoms

Schrödinger extension for KNIME Workbench version by Schrödinger

Delete atoms from a structure file, based on a Maestro ASL expression.

Backend implementation

$SCHRODINGER/run delete_atoms.py


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

ASL Expression
Maestro ASL expression to delete atoms

Input Ports

Molecules in Maestro, Sd, Mol2 or PDB format

Output Ports

Molecules without deleted atoms in Maestro, Sd, Mol2, Pdb or Smiles format


Std output/error of Desalter
Std output/error of Delete Atoms

Best Friends (Incoming)

Best Friends (Outgoing)



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