diff mayachemtools/lib/data/DaylightValenceModelData.csv @ 0:73ae111cf86f draft

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/mayachemtools/lib/data/DaylightValenceModelData.csv	Wed Jan 20 11:55:01 2016 -0500
@@ -0,0 +1,50 @@
+#
+# $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"