NodeRDKit Salt Stripper

Manipulator

This node is used for removing salts from RDKit molecules and display the salt stripped molecules in an additional column in the output table. The user can optionally input salt definitions into the node. If no salt definition table is provided by the user then the default salt definitions will be applied.

Input Ports

  1. Port Type: Data
    Table having at least one RDKit molecule type column containing RDKit molecules for stripping.
  2. Port Type: Data
    Table containing RDKit molecules as salt definitions (generated usually from SMARTS). This table is optional.

Output Ports

  1. Port Type: Data
    Table containing the column with salt stripped RDKit molecules.

  1. BDBBuilder

    knime > Examples > 50_Applications > _20_BindingDB_large_download > BDBBuilder

  2. 02_Bioactivity_Prediction_Transform

    This workflow is the second one executed by the Model Factory. It removes artifacts and computes chemical fingerprints u…
    knime > Examples > 50_Applications > 37_Monster_Model_Factory > Process > _Process_Step_Templates > workflows > Templates > 02_Bioactivity_Prediction_Transform

  3. BDBBuilderFast

    knime > Examples > 50_Applications > _20_BindingDB_large_download > BDBBuilderFast