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

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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"