RDKit Descriptor Calculation

Manipulator

This node is used for calculating the descriptors for each molecule in the input table. The user has the option to choose which descriptors need to be calculated and the calculated descriptor values for each molecule in the input table are shown in its own column in the output table.

Input Ports

  1. Type: Data
    Table containing RDKit Molecules.

Output Ports

  1. Type: Data
    Table containing calculated descriptor values.

Extension

This node is part of the extension

RDKit KNIME integration

v3.7.0

Short Link

Drag node into KNIME Analytics Platform