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

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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"