Molecular Properties

Create new columns holding molecular properties, computed for each structure. The computations are based on the CDK toolkit and include logP, molecular weight, number of aromatic bonds, and many others.

Options

Column Selection
Select the column containing the molecular structure.
Properties
Move the available properties into the INCLUDE (right) list.

Input Ports

Icon
Table containing molecular structure based on which the properties should be calculated.

Output Ports

Icon
As input but with additional columns (one for each calculated property).

Views

This node has no views

Workflows

Links

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.