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.

Find here

Community Nodes > Erlwood Nodes > Viewers

Make sure to have this extension installed: