From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001
From: Andreas Maunz <andreas@maunz.de>
Date: Mon, 20 Feb 2012 14:45:20 +0100
Subject: Added pc descriptor calc service

---
 java/joelib2/data/plain/implicitValence.txt | 94 +++++++++++++++++++++++++++++
 1 file changed, 94 insertions(+)
 create mode 100644 java/joelib2/data/plain/implicitValence.txt

(limited to 'java/joelib2/data/plain/implicitValence.txt')

diff --git a/java/joelib2/data/plain/implicitValence.txt b/java/joelib2/data/plain/implicitValence.txt
new file mode 100644
index 0000000..d82bd72
--- /dev/null
+++ b/java/joelib2/data/plain/implicitValence.txt
@@ -0,0 +1,94 @@
+VENDOR:          http://joelib.sf.net
+RELEASE_VERSION: $Revision: 1.3 $
+RELEASE_DATE:    $Date: 2005/01/08 22:23:25 $
+
+########################################################################
+#
+# Used to assign the implicit valence of an atom.
+# It is allowed to use assigned hybridisation patterns here, e.g. [#6^3]
+# The LAST PATTERN MATCHED is used to assign values.  Additions to this file
+# should be placed in the EXTRA DEFINITIONS section
+#
+########################################################################
+# Copyright OELIB:          OpenEye Scientific Software, Santa Fe,
+#                           U.S.A., 1999,2000,2001
+# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
+#                           Tuebingen, Germany, 2001,2002,2003,2004,2005
+# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
+#                           2003,2004,2005
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation version 2 of the License.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+########################################################################
+
+[#6^3]                        4
+[#6^2]                        3
+[#6^1]                        2
+[#6^3-]                       3
+[#6^2-]                       2
+[c+]                          2
+
+[#8^3]                        2
+[#8^2]                        2
+[$([#8]=*)]                   1
+[#8-]                         1
+[$([#8Q1]~[#7Q3]~[#8Q1])]     1
+#[$([#8Q1]~[#6]~[#8Q1])]      1
+[$([#8Q1]-[#6]=[#8Q1])]       2
+[$([#8-Q1]-[#6]=[#8Q1])]      1
+
+[N^3]                         3
+[N^3+]                        4
+[N^2]                         3
+[N^2-,N^3-]                   2
+[NQ1^1]                       1
+[NQ2^1]                       2
+[$(N([OQ1])*)]                3
+[$(NC=O)]                     3
+[$(N(~[OQ1])~[OQ1])]          3
+[$([Nr0]C=[Nr0])]             3
+[$(N=*)]                      2
+#uncomment this line for cansmi testing
+#[$([Nr0]=C[Nr0])]            2
+[$([#7Q1-]=*)]                1
+[n]                           2
+[n-]                          2
+[n+]                          3
+
+[#15Q4]                       4
+[#15Q3]                       3
+[#15Q2]                       3
+[#15Q1^3]                     3
+[#15Q1^2]                     3
+[$([#15]=[#6])]               2
+[pQ2]                         2
+
+[#16Q4]                       4
+[#16Q3]                       3
+[#16Q2]                       2
+[$([#16Q1]-*)]                2
+[#16Q1^2]                     1
+[s]                           2
+[#16Q1-]                      1
+
+[#5]                          3
+[as]                          3
+
+######################## Add Extra Definitions Here ##############################
+
+
+############################# End Extra Definitions ##############################
+
+
+
+
+
+
+
+
-- 
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