diff mayachemtools/lib/data/MDLValenceModelData.csv @ 0:73ae111cf86f draft

Uploaded

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+++ b/mayachemtools/lib/data/MDLValenceModelData.csv	Wed Jan 20 11:55:01 2016 -0500
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+#
+# $RCSfile: MDLValenceModelData.csv,v $
+# $Date: 2015/02/28 20:48:22 $
+# $Revision: 1.6 $
+#
+# Author: Manish Sud <[e-mail]>
+#
+# Copyright (C) 2015 Manish Sud. All rights reserved.
+#
+# This file is part of MayaChemTools.
+#
+# MayaChemTools is free software; you can redistribute it and/or modify it under
+# the terms of the GNU Lesser General Public License as published by the Free
+# Software Foundation; either version 3 of the License, or (at your option) any
+# later version.
+#
+# MayaChemTools is distributed in the hope that it will be useful, but without
+# any warranty; without even the implied warranty of merchantability of fitness
+# for a particular purpose.  See the GNU Lesser General Public License for more
+# details.
+#
+# You should have received a copy of the GNU Lesser General Public License
+# along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or
+# write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,
+# Boston, MA, 02111-1307, USA.
+#
+# Original data source:
+#     o Roger Sayle (NextMoveSoftware.com)
+#
+# Notes:
+#     o Data extracted from information provided by Roger through personal
+#       communication and formatted into the current format
+#     o Formal charge and common valence information is used to calculate the
+#       number of implicit hydrogens on an atom during MDL valence model
+#     o For elements not listed in this file or the listed elements with no explicit
+#       formal charge, no implicit hydrogens are added to atoms during MDL
+#       valence model
+#
+#
+"AtomicNumber","ElementSymbol","FormalCharge","CommonValences"
+"1","H","0","1"
+"3","Li","0","1"
+"4","Be","0","2"
+"4","Be","1","1"
+"5","B","-4","1"
+"5","B","-3","2"
+"5","B","-2","3,5"
+"5","B","-1","4"
+"5","B","0","3"
+"5","B","1","2"
+"5","B","2","1"
+"6","C","-3","1"
+"6","C","-2","2"
+"6","C","-1","3,5"
+"6","C","0","4"
+"6","C","1","3"
+"6","C","2","2"
+"6","C","3","1"
+"7","N","-2","1"
+"7","N","-1","2"
+"7","N","0","3,5"
+"7","N","1","4"
+"7","N","2","3"
+"7","N","3","2"
+"7","N","4","1"
+"8","O","-1","1"
+"8","O","0","2"
+"8","O","1","3,5"
+"8","O","2","4"
+"8","O","3","3"
+"8","O","4","2"
+"8","O","5","1"
+"9","F","0","1"
+"9","F","1","2"
+"9","F","2","3,5"
+"9","F","3","4"
+"9","F","4","3"
+"9","F","5","2"
+"9","F","6","1"
+"11","Na","0","1"
+"12","Mg","0","2"
+"12","Mg","1","1"
+"13","Al","-4","1,3,5,7"
+"13","Al","-3","2,4,6"
+"13","Al","-2","3,5"
+"13","Al","-1","4"
+"13","Al","0","3"
+"13","Al","1","2"
+"13","Al","2","1"
+"14","Si","-3","1,3,5,7"
+"14","Si","-2","2,4,6"
+"14","Si","-1","3,5"
+"14","Si","0","4"
+"14","Si","1","3"
+"14","Si","2","2"
+"14","Si","3","1"
+"15","P","-2","1,3,5,7"
+"15","P","-1","2,4,6"
+"15","P","0","3,5"
+"15","P","1","4"
+"15","P","2","3"
+"15","P","3","2"
+"15","P","4","1"
+"16","S","-1","1,3,5,7"
+"16","S","0","2,4,6"
+"16","S","1","3,5"
+"16","S","2","4"
+"16","S","3","3"
+"16","S","4","2"
+"16","S","5","1"
+"17","Cl","0","1,3,5,7"
+"17","Cl","1","2,4,6"
+"17","Cl","2","3,5"
+"17","Cl","3","4"
+"17","Cl","4","3"
+"17","Cl","5","2"
+"17","Cl","6","1"
+"19","K","0","1"
+"20","Ca","0","2"
+"20","Ca","1","1"
+"31","Ga","-4","1,3,5,7"
+"31","Ga","-3","2,4,6"
+"31","Ga","-2","3,5"
+"31","Ga","-1","4"
+"31","Ga","0","3"
+"31","Ga","2","1"
+"32","Ge","-3","1,3,5,7"
+"32","Ge","-2","2,4,6"
+"32","Ge","-1","3,5"
+"32","Ge","0","4"
+"32","Ge","1","3"
+"32","Ge","3","1"
+"33","As","-2","1,3,5,7"
+"33","As","-1","2,4,6"
+"33","As","0","3,5"
+"33","As","1","4"
+"33","As","2","3"
+"33","As","4","1"
+"34","Se","-1","1,3,5,7"
+"34","Se","0","2,4,6"
+"34","Se","1","3,5"
+"34","Se","2","4"
+"34","Se","3","3"
+"34","Se","5","1"
+"35","Br","0","1,3,5,7"
+"35","Br","1","2,4,6"
+"35","Br","2","3,5"
+"35","Br","3","4"
+"35","Br","4","3"
+"35","Br","6","1"
+"37","Rb","0","1"
+"38","Sr","0","2"
+"38","Sr","1","1"
+"49","In","-4","1,3,5,7"
+"49","In","-3","2,4,6"
+"49","In","-2","3,5"
+"49","In","-1","2,4"
+"49","In","0","3"
+"49","In","2","1"
+"50","Sn","-3","1,3,5,7"
+"50","Sn","-2","2,4,6"
+"50","Sn","-1","3,5"
+"50","Sn","0","2,4"
+"50","Sn","1","3"
+"50","Sn","3","1"
+"51","Sb","-2","1,3,5,7"
+"51","Sb","-1","2,4,6"
+"51","Sb","0","3,5"
+"51","Sb","1","2,4"
+"51","Sb","2","3"
+"51","Sb","4","1"
+"52","Te","-1","1,3,5,7"
+"52","Te","0","2,4,6"
+"52","Te","1","3,5"
+"52","Te","2","2,4"
+"52","Te","3","3"
+"52","Te","5","1"
+"53","I","0","1,3,5,7"
+"53","I","1","2,4,6"
+"53","I","2","3,5"
+"53","I","3","2,4"
+"53","I","4","3"
+"53","I","6","1"
+"55","Cs","0","1"
+"56","Ba","0","2"
+"56","Ba","1","1"
+"81","Tl","-4","1,3,5,7"
+"81","Tl","-3","2,4,6"
+"81","Tl","-2","3,5"
+"81","Tl","-1","2,4"
+"81","Tl","0","1,3"
+"82","Pb","-3","1,3,5,7"
+"82","Pb","-2","2,4,6"
+"82","Pb","-1","3,5"
+"82","Pb","0","2,4"
+"82","Pb","1","3"
+"82","Pb","3","1"
+"83","Bi","-2","1,3,5,7"
+"83","Bi","-1","2,4,6"
+"83","Bi","0","3,5"
+"83","Bi","1","2,4"
+"83","Bi","2","3"
+"83","Bi","4","1"
+"84","Po","-1","1,3,5,7"
+"84","Po","0","2,4,6"
+"84","Po","1","3,5"
+"84","Po","2","2,4"
+"84","Po","3","3"
+"84","Po","5","1"
+"85","At","0","1,3,5,7"
+"85","At","1","2,4,6"
+"85","At","2","3,5"
+"85","At","3","2,4"
+"85","At","4","3"
+"85","At","6","1"
+"87","Fr","0","1"
+"88","Ra","0","2"
+"88","Ra","1","1"