/* 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 mutant.rules; import java.util.logging.Level; import toxTree.tree.rules.StructureAlertCDK; import ambit2.smarts.query.SMARTSException; public class SA4_gen extends StructureAlertCDK { /** * */ private static final long serialVersionUID = 5946639009469464169L; public static String SA4_title = "Monohaloalkene"; public static String SA4_smarts = "[CX3]([!Cl;!Br;!F;!I;!$(C=O)])(!@[#1,CX4])=[CX3]([Cl,F,Br,I])([#1,CX4])"; /** * The SMARTS * [CX3]([!Cl;!Br;!F;!I;#1,CX4])(!@[#1,CX4])=[CX3]([Cl,F,Br,I])([#1,CX4]) * excludes the possibility to have substituents different from H or CX4. Instead only the C=O substituent should be excluded: */ //; public SA4_gen() { try { addSubstructure(SA4_title,SA4_smarts); setID("SA4_gen"); setTitle(SA4_title); setExplanation("This alert contains halogenated olefins where at least one hydrogen or alkyl group is attached to each carbon atom."); examples[0] = "CC(=O)C=CBr"; //"O=CC(=C(C(=O)O)Cl)Cl"; //iss 843 examples[1] = "C=CCl"; editable = false; } catch (SMARTSException x) { logger.log(Level.SEVERE,x.getMessage(),x); } } }