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Delete Atoms

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

Backend implementation

$SCHRODINGER/run delete_atoms.py

Options

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

Views

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

Workflows

Developers

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger

Plugin version: 24.3.138.v202407300410

On NodePit since: 2023-12-06

Last update: 2024-11-20

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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