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Activity Cliffs Viewer

Erlwood Knime Open Source Cheminformatics version 4.0.0.qualifier by Erlwood

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.


Choose the (double) column to take the molecular property/activity from.
Choose the column containing smiles strings of the molecules.
Choose the column containing names of molecules, such as LSN.
Edges will be drawn for pairs of molecules closer in chemical space than this cutoff.
Edges will be coloured green if this edge is a cliff, i.e. has a high difference in property as compared to chemistry.

Input Ports

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

Output Ports

Import 0 is copied here.


Network View
The network view uses prefuse Java 2D library and Marvin beans.

Best Friends (Incoming)

Best Friends (Outgoing)


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