Sha256: 2ba75e0ebd8839cb86b2c67613624f4ad891e9aa95af895c6cbc42cf44a7732d
Contents?: true
Size: 1.23 KB
Versions: 1
Compression:
Stored size: 1.23 KB
Contents
package toxtree.plugins.moa.rules; import org.openscience.cdk.interfaces.IAtomContainer; import toxTree.exceptions.DecisionMethodException; import toxTree.tree.rules.smarts.RuleSMARTSSubstructureAmbit; public class RuleAlertsNarcosis1_1_2_1 extends RuleSMARTSSubstructureAmbit{ /** * */ private static final long serialVersionUID = 8928684416446264772L; private static final String name = "Aniline.With acetophenone or benzamide substructures on aniline ring"; protected Object[][] smarts = { {"1","c1cccc(C(=O)C)c1N",Boolean.TRUE}, {"2","c1ccc(C(=O)C)cc1N",Boolean.TRUE}, {"3","c1cc(C(=O)C)ccc1N",Boolean.TRUE}, }; public RuleAlertsNarcosis1_1_2_1() { super(); id = "1.2.1"; setTitle(name); setContainsAllSubstructures(false); for (Object[] smart: smarts) try { addSubstructure(smart[0].toString(),smart[1].toString(),!(Boolean) smart[2]); } catch (Exception x) {} examples[0] = "c1ccccc1N"; //epoxide C1OC1 , peroxide X-O-O-X examples[1] = "c1ccc(C(=O)C)cc1N"; editable = false; } @Override public boolean verifyRule(IAtomContainer mol) throws DecisionMethodException { return verifyRule(mol,null); } public boolean isImplemented() { return true; } }
Version data entries
1 entries across 1 versions & 1 rubygems
Version | Path |
---|---|
toxtree-0.0.1 | Toxtree-v2.6.13/src/toxtree/plugins/moa/rules/RuleAlertsNarcosis1_1_2_1.java |