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1 #
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2 # $RCSfile: DaylightValenceModelData.csv,v $
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3 # $Date: 2015/02/28 20:48:22 $
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4 # $Revision: 1.6 $
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5 #
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6 # Author: Manish Sud <msud@san.rr.com>
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7 #
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8 # Copyright (C) 2015 Manish Sud. All rights reserved.
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9 #
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10 # This file is part of MayaChemTools.
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11 #
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12 # MayaChemTools is free software; you can redistribute it and/or modify it under
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13 # the terms of the GNU Lesser General Public License as published by the Free
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14 # Software Foundation; either version 3 of the License, or (at your option) any
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15 # later version.
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16 #
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17 # MayaChemTools is distributed in the hope that it will be useful, but without
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18 # any warranty; without even the implied warranty of merchantability of fitness
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19 # for a particular purpose. See the GNU Lesser General Public License for more
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20 # details.
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21 #
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22 # You should have received a copy of the GNU Lesser General Public License
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23 # along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or
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24 # write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,
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25 # Boston, MA, 02111-1307, USA.
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26 #
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27 # Original data source:
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28 # o Data extracted from Daylight theory manual and other on-line resources
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29 #
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30 # Notes:
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31 # o Formal charge and common valence information is used to calculate the
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32 # number of implicit hydrogens for Daylight valence model during
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33 # processing of SMILES strings
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34 # o Used for elements defined outside the brackets: Implicit hydrogens count
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35 # is 0 for elements inside the brackets unless it's specified in the SMILES
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36 # o Common valence is undefined for elements specified using * outside the
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37 # brackets
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38 #
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39 #
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40 "AtomicNumber","ElementSymbol","FormalCharge","CommonValences"
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41 "5","B","0","3"
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42 "6","C","0","4"
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43 "7","N","0","3,5"
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44 "8","O","0","2"
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45 "9","F","0","1"
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46 "15","P","0","3,5"
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47 "16","S","0","2,4,6"
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48 "17","Cl","0","1"
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49 "35","Br","0","1"
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50 "53","I","0","1"
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