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.

The predefined salts included by default are:

Simple Inorganics:

• [Cl], [Br], [I], [Li], [Na], [K], [Ca], [Mg], [O], [N]

Complex Inorganics:

• Nitric acid: [N](=O)(O)O
• Phosphoric acid: [P](=O)(O)(O)O
• Hexafluorophosphate: [P](F)(F)(F)(F)(F)F
• Sulfuric acid: [S](=O)(=O)(O)O
• Methanesulfonic acid: [CH3][S](=O)(=O)(O)
• p-Toluene sulfonate: c1cc([CH3])ccc1[S](=O)(=O)(O)

Organics:

• Acetic acid: [CH3]C(=O)O
• TFA (Trifluoroacetic acid): FC(F)(F)C(=O)O
• Fumarate/Maleate: OC(=O)C=CC(=O)O
• Oxalate: OC(=O)C(=O)O
• Tartrate: OC(=O)C(O)C(O)C(=O)O
• Dicyclohexylammonium: C1CCCCC1[NH]C1CCCCC1

Note: The stripping process utilizes substructure matching against entire fragments. Matching is performed sequentially; complex definitions are prioritized last to ensure the "don't remove the last fragment" logic remains robust.

Input ports

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

Output ports

1. Type: Table
   Molecules without salts
   Table containing the column with salt stripped RDKit molecules.