view mayachemtools/lib/data/DaylightValenceModelData.csv @ 2:dfff2614510e draft

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#
# $RCSfile: DaylightValenceModelData.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 Data extracted from Daylight theory manual and other on-line resources
#
# Notes:
#     o Formal charge and common valence information is used to calculate the
#       number of implicit hydrogens for Daylight valence model during
#       processing of SMILES strings
#     o Used for elements defined outside the brackets: Implicit hydrogens count
#       is 0 for elements inside the brackets unless it's specified in the SMILES
#     o Common valence is undefined for elements specified using * outside the
#       brackets
#
#
"AtomicNumber","ElementSymbol","FormalCharge","CommonValences"
"5","B","0","3"
"6","C","0","4"
"7","N","0","3,5"
"8","O","0","2"
"9","F","0","1"
"15","P","0","3,5"
"16","S","0","2,4,6"
"17","Cl","0","1"
"35","Br","0","1"
"53","I","0","1"