This component removes salts from molecular structures as defined below. An additional option allows the retention of only the largest fragment following the removal process. If multiple fragments of the same atomic size are identified as the largest, only the first encountered fragment will be kept.

This component wraps the RDKit Salt Stripper node using the default, predefined definition of salts and is therefore subject to the following copyright:

Copyright (C)2010-2023, Novartis Pharma AG, Switzerland
All rights reserved.

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nor the names of its contributors may be used to endorse or promote
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"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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DEFAULT SALTS DEFINITION

// $Id: Salts.txt 198 2006-12-15 18:06:48Z landrgr1 $
// Created by Greg Landrum, December 2006
// Definitions from Thomas Zoller
//
// Version history:
// 15 Dec, 2006: created (GL)

// Notes:
// 1) don't include charges
// 2) The search for salts is a substructure search where the substructure
// must match the entire fragment, so we don't need to be choosy about bond
// types
// 3) The matching is done in order, so if you put the more complex stuff at the
// bottom the "don't remove the last fragment" algorithm has a chance of
// of returning something sensible

// start with simple inorganics:
[Cl,Br,I]
[Li,Na,K,Ca,Mg]
[O,N]

// "complex" inorganics
[N](=O)(O)O
[P](=O)(O)(O)O
[P](F)(F)(F)(F)(F)F
[S](=O)(=O)(O)O
[CH3][S](=O)(=O)(O)
c1cc([CH3])ccc1[S](=O)(=O)(O) p-Toluene sulfonate

// organics
[CH3]C(=O)O Acetic acid
FC(F)(F)C(=O)O TFA
OC(=O)C=CC(=O)O Fumarate/Maleate
OC(=O)C(=O)O Oxalate
OC(=O)C(O)C(O)C(=O)O Tartrate
C1CCCCC1[NH]C1CCCCC1 Dicylcohexylammonium

Molecule Input Method Selection

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