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67 lines
2.6 KiB
Plaintext
67 lines
2.6 KiB
Plaintext
// $Id: Salts.txt 198 2006-12-15 18:06:48Z landrgr1 $
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// Created by Greg Landrum, December 2006
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// Definitions from Thomas Zoller
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//
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// Version history:
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// 15 Dec, 2006: created (GL)
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// Notes:
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// 1) don't include charges
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// 2) The search for salts is a substructure search where the substructure
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// must match the entire fragment, so we don't need to be choosy about bond
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// types
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// 3) The matching is done in order, so if you put the more complex stuff at the
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// bottom the "don't remove the last fragment" algorithm has a chance of
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// of returning something sensible
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// start with simple inorganics:
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[Cl,Br,I]
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[Li,Na,K,Ca,Mg]
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[O,N]
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// "complex" inorganics
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[N](=O)(O)O
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[P](=O)(O)(O)O
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[P](F)(F)(F)(F)(F)F
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[S](=O)(=O)(O)O
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[CH3][S](=O)(=O)(O)
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c1cc([CH3])ccc1[S](=O)(=O)(O) p-Toluene sulfonate
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// organics
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[CH3]C(=O)O Acetic acid
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FC(F)(F)C(=O)O TFA
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OC(=O)C=CC(=O)O Fumarate/Maleate
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OC(=O)C(=O)O Oxalate
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OC(=O)C(O)C(O)C(=O)O Tartrate
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C1CCCCC1[NH]C1CCCCC1 Dicylcohexylammonium
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// Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//
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