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comparison lib/data/MDLValenceModelData.csv @ 0:4816e4a8ae95 draft default tip
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author | deepakjadmin |
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date | Wed, 20 Jan 2016 09:23:18 -0500 |
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1 # | |
2 # $RCSfile: MDLValenceModelData.csv,v $ | |
3 # $Date: 2015/02/28 20:48:22 $ | |
4 # $Revision: 1.6 $ | |
5 # | |
6 # Author: Manish Sud <msud@san.rr.com> | |
7 # | |
8 # Copyright (C) 2015 Manish Sud. All rights reserved. | |
9 # | |
10 # This file is part of MayaChemTools. | |
11 # | |
12 # MayaChemTools is free software; you can redistribute it and/or modify it under | |
13 # the terms of the GNU Lesser General Public License as published by the Free | |
14 # Software Foundation; either version 3 of the License, or (at your option) any | |
15 # later version. | |
16 # | |
17 # MayaChemTools is distributed in the hope that it will be useful, but without | |
18 # any warranty; without even the implied warranty of merchantability of fitness | |
19 # for a particular purpose. See the GNU Lesser General Public License for more | |
20 # details. | |
21 # | |
22 # You should have received a copy of the GNU Lesser General Public License | |
23 # along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or | |
24 # write to the Free Software Foundation Inc., 59 Temple Place, Suite 330, | |
25 # Boston, MA, 02111-1307, USA. | |
26 # | |
27 # Original data source: | |
28 # o Roger Sayle (NextMoveSoftware.com) | |
29 # | |
30 # Notes: | |
31 # o Data extracted from information provided by Roger through personal | |
32 # communication and formatted into the current format | |
33 # o Formal charge and common valence information is used to calculate the | |
34 # number of implicit hydrogens on an atom during MDL valence model | |
35 # o For elements not listed in this file or the listed elements with no explicit | |
36 # formal charge, no implicit hydrogens are added to atoms during MDL | |
37 # valence model | |
38 # | |
39 # | |
40 "AtomicNumber","ElementSymbol","FormalCharge","CommonValences" | |
41 "1","H","0","1" | |
42 "3","Li","0","1" | |
43 "4","Be","0","2" | |
44 "4","Be","1","1" | |
45 "5","B","-4","1" | |
46 "5","B","-3","2" | |
47 "5","B","-2","3,5" | |
48 "5","B","-1","4" | |
49 "5","B","0","3" | |
50 "5","B","1","2" | |
51 "5","B","2","1" | |
52 "6","C","-3","1" | |
53 "6","C","-2","2" | |
54 "6","C","-1","3,5" | |
55 "6","C","0","4" | |
56 "6","C","1","3" | |
57 "6","C","2","2" | |
58 "6","C","3","1" | |
59 "7","N","-2","1" | |
60 "7","N","-1","2" | |
61 "7","N","0","3,5" | |
62 "7","N","1","4" | |
63 "7","N","2","3" | |
64 "7","N","3","2" | |
65 "7","N","4","1" | |
66 "8","O","-1","1" | |
67 "8","O","0","2" | |
68 "8","O","1","3,5" | |
69 "8","O","2","4" | |
70 "8","O","3","3" | |
71 "8","O","4","2" | |
72 "8","O","5","1" | |
73 "9","F","0","1" | |
74 "9","F","1","2" | |
75 "9","F","2","3,5" | |
76 "9","F","3","4" | |
77 "9","F","4","3" | |
78 "9","F","5","2" | |
79 "9","F","6","1" | |
80 "11","Na","0","1" | |
81 "12","Mg","0","2" | |
82 "12","Mg","1","1" | |
83 "13","Al","-4","1,3,5,7" | |
84 "13","Al","-3","2,4,6" | |
85 "13","Al","-2","3,5" | |
86 "13","Al","-1","4" | |
87 "13","Al","0","3" | |
88 "13","Al","1","2" | |
89 "13","Al","2","1" | |
90 "14","Si","-3","1,3,5,7" | |
91 "14","Si","-2","2,4,6" | |
92 "14","Si","-1","3,5" | |
93 "14","Si","0","4" | |
94 "14","Si","1","3" | |
95 "14","Si","2","2" | |
96 "14","Si","3","1" | |
97 "15","P","-2","1,3,5,7" | |
98 "15","P","-1","2,4,6" | |
99 "15","P","0","3,5" | |
100 "15","P","1","4" | |
101 "15","P","2","3" | |
102 "15","P","3","2" | |
103 "15","P","4","1" | |
104 "16","S","-1","1,3,5,7" | |
105 "16","S","0","2,4,6" | |
106 "16","S","1","3,5" | |
107 "16","S","2","4" | |
108 "16","S","3","3" | |
109 "16","S","4","2" | |
110 "16","S","5","1" | |
111 "17","Cl","0","1,3,5,7" | |
112 "17","Cl","1","2,4,6" | |
113 "17","Cl","2","3,5" | |
114 "17","Cl","3","4" | |
115 "17","Cl","4","3" | |
116 "17","Cl","5","2" | |
117 "17","Cl","6","1" | |
118 "19","K","0","1" | |
119 "20","Ca","0","2" | |
120 "20","Ca","1","1" | |
121 "31","Ga","-4","1,3,5,7" | |
122 "31","Ga","-3","2,4,6" | |
123 "31","Ga","-2","3,5" | |
124 "31","Ga","-1","4" | |
125 "31","Ga","0","3" | |
126 "31","Ga","2","1" | |
127 "32","Ge","-3","1,3,5,7" | |
128 "32","Ge","-2","2,4,6" | |
129 "32","Ge","-1","3,5" | |
130 "32","Ge","0","4" | |
131 "32","Ge","1","3" | |
132 "32","Ge","3","1" | |
133 "33","As","-2","1,3,5,7" | |
134 "33","As","-1","2,4,6" | |
135 "33","As","0","3,5" | |
136 "33","As","1","4" | |
137 "33","As","2","3" | |
138 "33","As","4","1" | |
139 "34","Se","-1","1,3,5,7" | |
140 "34","Se","0","2,4,6" | |
141 "34","Se","1","3,5" | |
142 "34","Se","2","4" | |
143 "34","Se","3","3" | |
144 "34","Se","5","1" | |
145 "35","Br","0","1,3,5,7" | |
146 "35","Br","1","2,4,6" | |
147 "35","Br","2","3,5" | |
148 "35","Br","3","4" | |
149 "35","Br","4","3" | |
150 "35","Br","6","1" | |
151 "37","Rb","0","1" | |
152 "38","Sr","0","2" | |
153 "38","Sr","1","1" | |
154 "49","In","-4","1,3,5,7" | |
155 "49","In","-3","2,4,6" | |
156 "49","In","-2","3,5" | |
157 "49","In","-1","2,4" | |
158 "49","In","0","3" | |
159 "49","In","2","1" | |
160 "50","Sn","-3","1,3,5,7" | |
161 "50","Sn","-2","2,4,6" | |
162 "50","Sn","-1","3,5" | |
163 "50","Sn","0","2,4" | |
164 "50","Sn","1","3" | |
165 "50","Sn","3","1" | |
166 "51","Sb","-2","1,3,5,7" | |
167 "51","Sb","-1","2,4,6" | |
168 "51","Sb","0","3,5" | |
169 "51","Sb","1","2,4" | |
170 "51","Sb","2","3" | |
171 "51","Sb","4","1" | |
172 "52","Te","-1","1,3,5,7" | |
173 "52","Te","0","2,4,6" | |
174 "52","Te","1","3,5" | |
175 "52","Te","2","2,4" | |
176 "52","Te","3","3" | |
177 "52","Te","5","1" | |
178 "53","I","0","1,3,5,7" | |
179 "53","I","1","2,4,6" | |
180 "53","I","2","3,5" | |
181 "53","I","3","2,4" | |
182 "53","I","4","3" | |
183 "53","I","6","1" | |
184 "55","Cs","0","1" | |
185 "56","Ba","0","2" | |
186 "56","Ba","1","1" | |
187 "81","Tl","-4","1,3,5,7" | |
188 "81","Tl","-3","2,4,6" | |
189 "81","Tl","-2","3,5" | |
190 "81","Tl","-1","2,4" | |
191 "81","Tl","0","1,3" | |
192 "82","Pb","-3","1,3,5,7" | |
193 "82","Pb","-2","2,4,6" | |
194 "82","Pb","-1","3,5" | |
195 "82","Pb","0","2,4" | |
196 "82","Pb","1","3" | |
197 "82","Pb","3","1" | |
198 "83","Bi","-2","1,3,5,7" | |
199 "83","Bi","-1","2,4,6" | |
200 "83","Bi","0","3,5" | |
201 "83","Bi","1","2,4" | |
202 "83","Bi","2","3" | |
203 "83","Bi","4","1" | |
204 "84","Po","-1","1,3,5,7" | |
205 "84","Po","0","2,4,6" | |
206 "84","Po","1","3,5" | |
207 "84","Po","2","2,4" | |
208 "84","Po","3","3" | |
209 "84","Po","5","1" | |
210 "85","At","0","1,3,5,7" | |
211 "85","At","1","2,4,6" | |
212 "85","At","2","3,5" | |
213 "85","At","3","2,4" | |
214 "85","At","4","3" | |
215 "85","At","6","1" | |
216 "87","Fr","0","1" | |
217 "88","Ra","0","2" | |
218 "88","Ra","1","1" |