toxtree 0.0.1

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG38.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 FG38 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG38() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG38");
+              setTitle("acyl cyanide");
+             
+            addSubstructure("FG38", "[C;H1,$(C[#6])](=[OX1])C#N");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG39.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 FG39 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG39() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG39");
+              setTitle("imido ester");
+             
+            addSubstructure("FG39", "[N;H1,$(N([#6]))]=[C;H1,$(C([#6]))][O][#6]");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_1.java

@@ -0,0 +1,58 @@
+/*
+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 FG3_1 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG3_1() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG3_1");
+              setTitle("aldehyde");
+             
+            addSubstructure("FG3_1", "[CX3H1](=O)[#6]");
+         
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_2.java

@@ -0,0 +1,58 @@
+/*
+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 FG3_2 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG3_2() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG3_2");
+              setTitle("ketone");
+             
+            addSubstructure("FG3_2", "[#6][CX3](=O)[#6]");
+         
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG3_LS.java

@@ -0,0 +1,58 @@
+/*
+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 FG3_LS extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG3_LS() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG3_LS");
+              setTitle("carbonyl compound: aldehyde or ketone");
+             
+            addSubstructure("FG3_LS", "[$([CX3]([#6])),$([CX3H])](=O)[#6]");
+         
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG4.java

@@ -0,0 +1,60 @@
+/*
+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 FG4 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG4() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG4");
+              setTitle("Michael-type nucleophilic ring opening");
+              
+        	
+            addSubstructure("FG4", "c1cc1(=O)");
+         
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG40.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 FG40 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG40() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG40");
+              setTitle("imidoyl halide");
+             
+            addSubstructure("FG40", "[N;H1,$(N([#6]))]=[C;H1,$(C([#6]))][F,Cl,Br,I]");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+

data/Toxtree-v2.6.13/src/toxtree/plugins/func/rules/FG41_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 FG41_1 extends FG {
+    /**
+	 * 
+	 */
+	private static final long serialVersionUID = -4522164238365215591L;
+
+	
+	public FG41_1() {
+        super();
+        try {
+        	
+        	
+        	  setID("FG41_1");
+              setTitle("thiocarboxylic acid");
+             
+            addSubstructure("FG41_1", "[C;H1,$(C[#6])](=[SX1])[OH,$([SH1])]");
+           
+           
+            
+          
+           
+        } catch (SMARTSException x) {
+        	logger.log(Level.SEVERE,x.getMessage(),x);
+        }
+    }
+
+}
+
+