toxtree 0.0.1

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_1.java

@@ -0,0 +1,59 @@
+/*
+Copyright Ideaconsult Ltd. (C) 2005-2007  
+
+Contact: nina@acad.bg
+
+This program 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 2.1
+of the License, or (at your option) any later version.
+All we ask is that proper credit is given for our work, which includes
+- but is not limited to - adding the above copyright notice to the beginning
+of your source code files, and to any copyright notice that you may distribute
+with programs based on this work.
+
+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 Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public License
+along with this program; if not, write to the Free Software
+Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA
+*/
+
+package toxtree.plugins.func.rules;
+
+import java.util.logging.Level;
+
+import ambit2.smarts.query.SMARTSException;
+
+public class FG81_1 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG81_1() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG81_1");
+              setTitle("phosphoric acid");
+             
+            addSubstructure("FG81_1", "P(=[OX1])([OH])([OH])([OH])");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_2.java

@@ -0,0 +1,59 @@
+/*
+Copyright Ideaconsult Ltd. (C) 2005-2007  
+
+Contact: nina@acad.bg
+
+This program 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 2.1
+of the License, or (at your option) any later version.
+All we ask is that proper credit is given for our work, which includes
+- but is not limited to - adding the above copyright notice to the beginning
+of your source code files, and to any copyright notice that you may distribute
+with programs based on this work.
+
+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 Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public License
+along with this program; if not, write to the Free Software
+Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA
+*/
+
+package toxtree.plugins.func.rules;
+
+import java.util.logging.Level;
+
+import ambit2.smarts.query.SMARTSException;
+
+public class FG81_2 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG81_2() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG81_2");
+              setTitle("phosphoric acid ester");
+             
+            addSubstructure("FG81_2", "P(=[OX1])([O][#6])([O,N,Cl,Br,I,F])([O,N,Cl,Br,I,F])");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_3.java

@@ -0,0 +1,59 @@
+/*
+Copyright Ideaconsult Ltd. (C) 2005-2007  
+
+Contact: nina@acad.bg
+
+This program 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 2.1
+of the License, or (at your option) any later version.
+All we ask is that proper credit is given for our work, which includes
+- but is not limited to - adding the above copyright notice to the beginning
+of your source code files, and to any copyright notice that you may distribute
+with programs based on this work.
+
+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 Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public License
+along with this program; if not, write to the Free Software
+Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA
+*/
+
+package toxtree.plugins.func.rules;
+
+import java.util.logging.Level;
+
+import ambit2.smarts.query.SMARTSException;
+
+public class FG81_3 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG81_3() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG81_3");
+              setTitle("phosphoric acid halide");
+             
+            addSubstructure("FG81_3", "P(=[OX1])([I,Br,Cl,F])([O,N,Cl,Br,I,F])([O,N,Cl,Br,I,F])");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_4.java

@@ -0,0 +1,59 @@
+/*
+Copyright Ideaconsult Ltd. (C) 2005-2007  
+
+Contact: nina@acad.bg
+
+This program 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 2.1
+of the License, or (at your option) any later version.
+All we ask is that proper credit is given for our work, which includes
+- but is not limited to - adding the above copyright notice to the beginning
+of your source code files, and to any copyright notice that you may distribute
+with programs based on this work.
+
+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 Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public License
+along with this program; if not, write to the Free Software
+Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA
+*/
+
+package toxtree.plugins.func.rules;
+
+import java.util.logging.Level;
+
+import ambit2.smarts.query.SMARTSException;
+
+public class FG81_4 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG81_4() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG81_4");
+              setTitle("phosphoric acid amide");
+             
+            addSubstructure("FG81_4", "P(=[OX1])([O,N,Cl,Br,I,F])([O,N,Cl,Br,I,F])([$([NX3]([#6])[#6]),$([NX3H][#6]),$([NX3H2])])");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG81_LS.java

@@ -0,0 +1,59 @@
+/*
+Copyright Ideaconsult Ltd. (C) 2005-2007  
+
+Contact: nina@acad.bg
+
+This program 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 2.1
+of the License, or (at your option) any later version.
+All we ask is that proper credit is given for our work, which includes
+- but is not limited to - adding the above copyright notice to the beginning
+of your source code files, and to any copyright notice that you may distribute
+with programs based on this work.
+
+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 Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public License
+along with this program; if not, write to the Free Software
+Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA
+*/
+
+package toxtree.plugins.func.rules;
+
+import java.util.logging.Level;
+
+import ambit2.smarts.query.SMARTSException;
+
+public class FG81_LS extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG81_LS() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG81_LS");
+              setTitle("phosphoric acid derivative");
+             
+            addSubstructure("FG81_LS", "P(=[OX1])([O,N,Cl,Br,I,F])([O,N,Cl,Br,I,F])([O,N,Cl,Br,I,F])");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_1.java

@@ -0,0 +1,59 @@
+/*
+Copyright Ideaconsult Ltd. (C) 2005-2007  
+
+Contact: nina@acad.bg
+
+This program 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 2.1
+of the License, or (at your option) any later version.
+All we ask is that proper credit is given for our work, which includes
+- but is not limited to - adding the above copyright notice to the beginning
+of your source code files, and to any copyright notice that you may distribute
+with programs based on this work.
+
+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 Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public License
+along with this program; if not, write to the Free Software
+Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA
+*/
+
+package toxtree.plugins.func.rules;
+
+import java.util.logging.Level;
+
+import ambit2.smarts.query.SMARTSException;
+
+public class FG82_1 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG82_1() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG82_1");
+              setTitle("thiophosphoric acid");
+             
+            addSubstructure("FG82_1", "P(=[SX1])([OH])([OH])([OH])");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_2.java

@@ -0,0 +1,59 @@
+/*
+Copyright Ideaconsult Ltd. (C) 2005-2007  
+
+Contact: nina@acad.bg
+
+This program 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 2.1
+of the License, or (at your option) any later version.
+All we ask is that proper credit is given for our work, which includes
+- but is not limited to - adding the above copyright notice to the beginning
+of your source code files, and to any copyright notice that you may distribute
+with programs based on this work.
+
+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 Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public License
+along with this program; if not, write to the Free Software
+Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA
+*/
+
+package toxtree.plugins.func.rules;
+
+import java.util.logging.Level;
+
+import ambit2.smarts.query.SMARTSException;
+
+public class FG82_2 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG82_2() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG82_2");
+              setTitle("thiophosphoric acid ester");
+             
+            addSubstructure("FG82_2", "P(=[SX1])([O][#6])([O,N,Cl,Br,I,F])([O,N,Cl,Br,I,F])");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG82_3.java

@@ -0,0 +1,59 @@
+/*
+Copyright Ideaconsult Ltd. (C) 2005-2007  
+
+Contact: nina@acad.bg
+
+This program 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 2.1
+of the License, or (at your option) any later version.
+All we ask is that proper credit is given for our work, which includes
+- but is not limited to - adding the above copyright notice to the beginning
+of your source code files, and to any copyright notice that you may distribute
+with programs based on this work.
+
+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 Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public License
+along with this program; if not, write to the Free Software
+Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA
+*/
+
+package toxtree.plugins.func.rules;
+
+import java.util.logging.Level;
+
+import ambit2.smarts.query.SMARTSException;
+
+public class FG82_3 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG82_3() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG82_3");
+              setTitle(" thiophosphoric acid halide");
+             
+            addSubstructure("FG82_3", "P(=[SX1])([I,Br,Cl,F])([O,N,Cl,Br,I,F])([O,N,Cl,Br,I,F])");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+