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// $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
// Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//
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//
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