Contents

/*
Copyright Ideaconsult Ltd.(C) 2006  
Contact: [e-mail]

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; either version 2
of the License, or (at your option) any later version.

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.

You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA.

*/
package sicret.rules;


import java.util.logging.Level;

import toxTree.tree.rules.smarts.RuleSMARTSubstructure;
import ambit2.smarts.query.SMARTSException;


/**
 * A Lactams
 * @author Nina Jeliazkova [e-mail]
 * @author Martin Martinov
 * <b>Modified</b> Dec 17, 2006
 */
public class RuleA_Lactams extends  RuleSMARTSubstructure{
	private static final long serialVersionUID = 0;
	public RuleA_Lactams() {
		//TODO fix sterically hindered condition (example NO fails)
		super();		
		
		try {
			super.initSingleSMARTS(super.smartsPatterns,"1", "[#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])])]");
			//super.initSingleSMARTS(super.smartsPatterns,"2", "[#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]");	
			id = "59";
			title = "A_Lactams";
			
			examples[0] = "O=C=NC";
			examples[1] = "O=C1CN1";	
			editable = false;		
		} catch (SMARTSException x) {
			logger.log(Level.SEVERE,x.getMessage(),x);
		}

	}
}

Version data entries

1 entries across 1 versions & 1 rubygems

Version	Path
toxtree-0.0.1	Toxtree-v2.6.13/src/sicret/rules/RuleA_Lactams.java