Activity Cliffs Viewer

Manipulator

Structures and activities of molecules is best viewed in the context of chemical neighbourhood. In the network view, molecules are represented by nodes coloured according to chosen property. A pair of nodes is connected based on an edge similarity cutoff provided in options. The edge is coloured in green if the ratio of activity difference to chemical distance is higher than the "cliff" cutoff set in options.

Input Ports

  1. Type: Data
    Smiles, names and properties of molecules should be provided here.
  2. Type: Data
    NxN matrix of pairwise molecular distances should be provided here, say as output by MolPairDist node.

Output Ports

  1. Type: Data
    Import 0 is copied here.

Extension

This node is part of the extension

Erlwood Knime Open Source Cheminformatics

v4.0.0

Short Link

Drag node into KNIME Analytics Platform