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NodeDelete Atoms

Source

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

Backend implementation

$SCHRODINGER/run delete_atoms.py
Input ports
  1. Molecules in Maestro, Sd, Mol2 or Pdb format Type: Data
    Molecules in Maestro, Sd, Mol2 or PDB format
Output ports
  1. Molecules in Maestro, Sd, Mol2, Pdb or Smiles format Type: Data
    Molecules without deleted atoms in Maestro, Sd, Mol2, Pdb or Smiles format
  1. MD simulation 1-2
    Desmond MD simulation: Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyz…
    jcmozzic > Public > Schrodinger workflow examples > Molecular Dynamics > MD simulation > MD simulation 1-2
  2. FEP analysis 2
    jcmozzic > Public > Recent request > FEP > FEP analysis 2
  3. Binding Pose Metadynamics
    jcmozzic > Public > Recent request > Binding Pose Metadynamics > Binding Pose Metadynamics
  4. Bioluminate 1-4
    jcmozzic > Public > Schrodinger workflow examples > Protein > Bioluminate > Bioluminate 1-4
  5. Protein structural diversity analysis
    jcmozzic > Public > Schrodinger workflow examples > Real world > Protein structural diversity analysis > Protein structural diversity analysis
  6. Binding Pose Metadynamics
    jcmozzic > Public > Schrodinger workflow examples > Molecular Dynamics > Binding Pose Metadynamics > Binding Pose Metadynamics
  7. Bioluminate 1
    jcmozzic > Public > Schrodinger workflow examples > Protein > Bioluminate > Bioluminate 1
  8. Reactive protein residues
    jcmozzic > Public > Schrodinger workflow examples > Protein > Reactive protein residues > Reactive protein residues
  9. Grid generation 1
    jcmozzic > Public > Schrodinger workflow examples > Docking > Grid generation > Grid generation 1
  10. MD simulation 1-3
    Desmond MD simulation: Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyz…
    jcmozzic > Public > Schrodinger workflow examples > Molecular Dynamics > MD simulation > MD simulation 1-3
Add to KNIME Analytics Platform

Drag node into the workbench of KNIME Analytics Platform 4.x

Extension

This node is part of the extension

Schrödinger Extensions for KNIMETrusted extension
Version 19.3.13
Short link

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