0 ×

Delete Atoms

Schrödinger extension for KNIME Workbench version 19.4.12.201911202345 by Schrödinger

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

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.0
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.

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.