0 ×

Atom Selector

MOE Extensions for KNIME version 2.4.2.20190814 by Chemical Computing Group ULC.

Select atom graphically. Click on an atom to select or deselect. Drag with the mouse to select multiple atoms simultaneously. Shift-drag deselects atoms and ALT drag inverts the selection state.

Options

Molecule Field
Field containing the molecule
Output Field
Column name for the output.
Mode
Interactive or SMARTS selection
SMARTS
SMARTS string for selecting atoms in batch

Input Ports

Molecule

Output Ports

Selected Atoms

Views

Summary
Displays Runtime Information;

Best Friends (Incoming)

Best Friends (Outgoing)

  • Atomic Positions (13 %) 
  • Fragment RMSD (13 %) 
  • MedChem Transformer (13 %) 
  • Mol Convert (13 %) 
  • Molecule Superpose (13 %) 
  • SVL Snippet (13 %) 
  • Scaffold Replacer (13 %) 
  • SDF Inserter (13 %) 
  • Show all 8 recommendations

Workflows

Installation

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

KNIME 4.1
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.