RDKit Salt Stripper

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.

Options

RDKit Mol column

The name of the column in first table containing RDKit molecules for stripping.

New column name

The new name of the column that will contained the salt stripped molecule.

Remove source column

Toggles removal of the input RDKit Mol column in the output table.

Salt definition column

The name of the column in the optional second table containing RDKit molecules as salt definitions (generated usually from SMARTS). This only applies, if a second table is connected.

Keep only largest fragment after salt stripping

Option to reduce the salt stripping outcome even more keeping only the largest fragment of all remaining fragments. If there are multiple fragments with the same number of atoms identified as largest fragments, it will keep only the first one it encounters.

Views

This node has no views

Workflows

• (3D) Fragment library design workflowKNIME Hub
• 01_Clustering_and_Interactive_Compound_SelectionKNIME Hub
• 01_Data Access and TransformationKNIME Hub
• 01_Data Access and TransformationKNIME Hub
• 02_Bioactivity_Prediction_TransformKNIME Hub
• Show all 42 workflows

Links

• No links available

Developers