annotate lib/data/MDLValenceModelData.csv @ 0:4816e4a8ae95 draft default tip

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author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
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1 #
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2 # $RCSfile: MDLValenceModelData.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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deepakjadmin
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24 # write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,
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deepakjadmin
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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 Roger Sayle (NextMoveSoftware.com)
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29 #
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30 # Notes:
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31 # o Data extracted from information provided by Roger through personal
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32 # communication and formatted into the current format
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33 # o Formal charge and common valence information is used to calculate the
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34 # number of implicit hydrogens on an atom during MDL valence model
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35 # o For elements not listed in this file or the listed elements with no explicit
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36 # formal charge, no implicit hydrogens are added to atoms during MDL
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37 # valence model
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38 #
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39 #
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40 "AtomicNumber","ElementSymbol","FormalCharge","CommonValences"
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41 "1","H","0","1"
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42 "3","Li","0","1"
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43 "4","Be","0","2"
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44 "4","Be","1","1"
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45 "5","B","-4","1"
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46 "5","B","-3","2"
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47 "5","B","-2","3,5"
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48 "5","B","-1","4"
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49 "5","B","0","3"
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50 "5","B","1","2"
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51 "5","B","2","1"
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53 "6","C","-2","2"
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55 "6","C","0","4"
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56 "6","C","1","3"
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195 "82","Pb","0","2,4"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
196 "82","Pb","1","3"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
197 "82","Pb","3","1"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
198 "83","Bi","-2","1,3,5,7"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
199 "83","Bi","-1","2,4,6"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
200 "83","Bi","0","3,5"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
201 "83","Bi","1","2,4"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
202 "83","Bi","2","3"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
203 "83","Bi","4","1"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
204 "84","Po","-1","1,3,5,7"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
205 "84","Po","0","2,4,6"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
206 "84","Po","1","3,5"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
207 "84","Po","2","2,4"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
208 "84","Po","3","3"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
209 "84","Po","5","1"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
210 "85","At","0","1,3,5,7"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
211 "85","At","1","2,4,6"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
212 "85","At","2","3,5"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
213 "85","At","3","2,4"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
214 "85","At","4","3"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
215 "85","At","6","1"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
216 "87","Fr","0","1"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
217 "88","Ra","0","2"
4816e4a8ae95 Uploaded
deepakjadmin
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diff changeset
218 "88","Ra","1","1"