From: Christoph S. <ste...@us...> - 2002-12-06 17:53:21
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Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/test In directory sc8-pr-cvs1:/tmp/cvs-serv31963 Modified Files: HOSECodeTest.java Log Message: Test extended with an example for the fixed bug with degree 1 substituents Index: HOSECodeTest.java =================================================================== RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/test/HOSECodeTest.java,v retrieving revision 1.6 retrieving revision 1.7 diff -C2 -r1.6 -r1.7 *** HOSECodeTest.java 5 Dec 2002 14:42:14 -0000 1.6 --- HOSECodeTest.java 6 Dec 2002 17:53:00 -0000 1.7 *************** *** 180,190 **** try { ! molecule = (new SmilesParser()).parseSmiles("C12=CC=CC=C1NC=C2"); //molecule = (new SmilesParser()).parseSmiles("C1(C=CN2)=C2C=CC=C1"); boolean isAromatic = HueckelAromaticityDetector.detectAromaticity(molecule); hcg = new HOSECodeGenerator(); String s = null; ! s = hcg.getHOSECode(molecule, molecule.getAtomAt(5), 4); ! System.out.println(s); } catch (Exception exc) { --- 180,195 ---- try { ! //molecule = (new SmilesParser()).parseSmiles("C12=CC=CC=C1NC=C2"); //molecule = (new SmilesParser()).parseSmiles("C1(C=CN2)=C2C=CC=C1"); + molecule = (new SmilesParser()).parseSmiles("ClC1CCCC1"); boolean isAromatic = HueckelAromaticityDetector.detectAromaticity(molecule); hcg = new HOSECodeGenerator(); String s = null; ! for (int f = 0; f < molecule.getAtomCount(); f++) ! { ! System.out.println("Atom " + molecule.getAtomAt(f).getSymbol() + "-" + (f + 1)); ! s = hcg.getHOSECode(molecule, molecule.getAtomAt(f), 4); ! System.out.println(s); ! } } catch (Exception exc) { *************** *** 271,276 **** //hct.test1(); //hct.test2(); ! hct.test3(); ! hct.test4(); hct.test5(); } --- 276,281 ---- //hct.test1(); //hct.test2(); ! //hct.test3(); ! //hct.test4(); hct.test5(); } |