From: <ha...@us...> - 2010-05-04 02:26:49
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Revision: 13009 http://jmol.svn.sourceforge.net/jmol/?rev=13009&view=rev Author: hansonr Date: 2010-05-04 02:26:43 +0000 (Tue, 04 May 2010) Log Message: ----------- Modified Paths: -------------- trunk/Jmol/test/org/jmol/smiles/TestSmilesParser.java Modified: trunk/Jmol/test/org/jmol/smiles/TestSmilesParser.java =================================================================== --- trunk/Jmol/test/org/jmol/smiles/TestSmilesParser.java 2010-05-04 02:24:23 UTC (rev 13008) +++ trunk/Jmol/test/org/jmol/smiles/TestSmilesParser.java 2010-05-04 02:26:43 UTC (rev 13009) @@ -19,14 +19,14 @@ * Using examples from Chapter 1 of Smiles tutorial */ public void testChapter1_01() { // Test [H+] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomH = molecule.createAtom(); atomH.setCharge(1); atomH.setSymbol("H"); checkMolecule("[H+]", molecule); } public void testChapter1_02() { // Test C - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC = molecule.createAtom(); atomC.setSymbol("C"); addHydrogen(molecule, atomC); @@ -36,7 +36,7 @@ checkMolecule("C", molecule); } public void testChapter1_03() { // Test O - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO = molecule.createAtom(); atomO.setSymbol("O"); addHydrogen(molecule, atomO); @@ -44,7 +44,7 @@ checkMolecule("O", molecule); } public void testChapter1_04() { // Test [OH3+] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO = molecule.createAtom(); atomO.setCharge(1); atomO.setSymbol("O"); @@ -54,7 +54,7 @@ checkMolecule("[OH3+]", molecule); } public void testChapter1_05() { // Test [2H]O[2H] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomH1 = molecule.createAtom(); atomH1.setAtomicMass(2); atomH1.setSymbol("H"); @@ -68,13 +68,13 @@ checkMolecule("[2H]O[2H]", molecule); } public void testChapter1_06() { // Test [Au] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomAu = molecule.createAtom(); atomAu.setSymbol("Au"); checkMolecule("[Au]", molecule); } public void testChapter1_07() { // Test CCO - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomC2 = molecule.createAtom(); @@ -92,7 +92,7 @@ checkMolecule("CCO", molecule); } public void testChapter1_08() { // Test O=C=O - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO1 = molecule.createAtom(); atomO1.setSymbol("O"); SmilesAtom atomC = molecule.createAtom(); @@ -104,7 +104,7 @@ checkMolecule("O=C=O", molecule); } public void testChapter1_09() { // Test C#N - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC = molecule.createAtom(); atomC.setSymbol("C"); SmilesAtom atomN = molecule.createAtom(); @@ -114,7 +114,7 @@ checkMolecule("C#N", molecule); } public void testChapter1_10() { // Test CC(=O)O - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomC2 = molecule.createAtom(); @@ -133,7 +133,7 @@ checkMolecule("CC(=O)O", molecule); } public void testChapter1_11() { // Test C1CCCCC1 - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); molecule.createBond(atomC1, null, SmilesBond.TYPE_SINGLE); @@ -169,7 +169,7 @@ checkMolecule("C1CCCCC1", molecule); } public void testChapter1_12() { // Test C1CC2CCCCC2CC1 - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); molecule.createBond(atomC1, null, SmilesBond.TYPE_SINGLE); @@ -232,7 +232,7 @@ // Not implemented } public void testChapter1_15() { // Test C/C=C/C - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomC2 = molecule.createAtom(); @@ -255,7 +255,7 @@ checkMolecule("C/C=C/C", molecule); } public void testChapter1_16() { // Test N[C@@H](C)C(=O)O - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomN = molecule.createAtom(); atomN.setSymbol("N"); SmilesAtom atomC1 = molecule.createAtom(); @@ -285,7 +285,7 @@ checkMolecule("N[C@@H](C)C(=O)O", molecule); } public void testChapter1_17() { // Test O[C@H]1CCCC[C@H]1O - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO1 = molecule.createAtom(); atomO1.setSymbol("O"); SmilesAtom atomC1 = molecule.createAtom(); @@ -336,7 +336,7 @@ * Using examples from Chapter 2 of Smiles tutorial */ public void testChapter2_01() { // Test [S] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomS = molecule.createAtom(); atomS.setSymbol("S"); checkMolecule("[S]", molecule); @@ -348,7 +348,7 @@ testChapter1_02(); } public void testChapter2_04() { // Test P - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomP = molecule.createAtom(); atomP.setSymbol("P"); addHydrogen(molecule, atomP); @@ -357,7 +357,7 @@ checkMolecule("P", molecule); } public void testChapter2_05() { // Test S - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomS = molecule.createAtom(); atomS.setSymbol("S"); addHydrogen(molecule, atomS); @@ -365,14 +365,14 @@ checkMolecule("S", molecule); } public void testChapter2_06() { // Test Cl - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomCl = molecule.createAtom(); atomCl.setSymbol("Cl"); addHydrogen(molecule, atomCl); checkMolecule("Cl", molecule); } public void testChapter2_07() { // Test [OH-] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO = molecule.createAtom(); atomO.setCharge(-1); atomO.setSymbol("O"); @@ -380,7 +380,7 @@ checkMolecule("[OH-]", molecule); } public void testChapter2_08() { // Test [OH-1] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO = molecule.createAtom(); atomO.setCharge(-1); atomO.setSymbol("O"); @@ -388,28 +388,28 @@ checkMolecule("[OH-1]", molecule); } public void testChapter2_09() { // Test [Fe+2] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomFe = molecule.createAtom(); atomFe.setCharge(2); atomFe.setSymbol("Fe"); checkMolecule("[Fe+2]", molecule); } public void testChapter2_10() { // Test [Fe++] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomFe = molecule.createAtom(); atomFe.setCharge(2); atomFe.setSymbol("Fe"); checkMolecule("[Fe++]", molecule); } public void testChapter2_11() { // Test [235U] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomU = molecule.createAtom(); atomU.setAtomicMass(235); atomU.setSymbol("U"); checkMolecule("[235U]", molecule); } public void testChapter2_12() { // Test [*+2] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atom = molecule.createAtom(); atom.setCharge(2); atom.setSymbol("*"); @@ -421,7 +421,7 @@ * Using examples from Chapter 3 of Smiles tutorial */ public void testChapter3_01() { // Test CC - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomC2 = molecule.createAtom(); @@ -436,7 +436,7 @@ checkMolecule("CC", molecule); } public void testChapter3_02() { // Test C-C - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomC2 = molecule.createAtom(); @@ -451,7 +451,7 @@ checkMolecule("C-C", molecule); } public void testChapter3_03() { // Test [CH3]-[CH3] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomC2 = molecule.createAtom(); @@ -466,7 +466,7 @@ checkMolecule("[CH3]-[CH3]", molecule); } public void testChapter3_04() { // Test C=O - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC = molecule.createAtom(); atomC.setSymbol("C"); SmilesAtom atomO = molecule.createAtom(); @@ -480,7 +480,7 @@ testChapter1_09(); } public void testChapter3_06() { // Test C=C - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomC2 = molecule.createAtom(); @@ -496,7 +496,7 @@ // Not implemented } public void testChapter3_08() { // Test C=CC=C - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomC2 = molecule.createAtom(); @@ -525,7 +525,7 @@ * Using examples from Chapter 4 of Smiles tutorial */ public void testChapter4_01() { // Test CC(C)C(=O)O - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomC2 = molecule.createAtom(); @@ -554,7 +554,7 @@ checkMolecule("CC(C)C(=O)O", molecule); } public void testChapter4_02() { // Test FC(F)F - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomF1 = molecule.createAtom(); atomF1.setSymbol("F"); SmilesAtom atomC = molecule.createAtom(); @@ -570,7 +570,7 @@ checkMolecule("FC(F)F", molecule); } public void testChapter4_03() { // Test C(F)(F)F - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC = molecule.createAtom(); atomC.setSymbol("C"); SmilesAtom atomF1 = molecule.createAtom(); @@ -586,7 +586,7 @@ checkMolecule("C(F)(F)F", molecule); } public void testChapter4_04() { // Test O=Cl(=O)(=O)[O-] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO1 = molecule.createAtom(); atomO1.setSymbol("O"); SmilesAtom atomCl = molecule.createAtom(); @@ -605,7 +605,7 @@ checkMolecule("O=Cl(=O)(=O)[O-]", molecule); } public void testChapter4_05() { // Test Cl(=O)(=O)(=O)[O-] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomCl = molecule.createAtom(); atomCl.setSymbol("Cl"); SmilesAtom atomO1 = molecule.createAtom(); @@ -624,7 +624,7 @@ checkMolecule("Cl(=O)(=O)(=O)[O-]", molecule); } public void testChapter4_06() { // Test CCCC(C(=O)O)CCC - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomC2 = molecule.createAtom(); @@ -681,7 +681,7 @@ testChapter1_11(); } public void testChapter5_02() { // Test C1=CCCCC1 - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); molecule.createBond(atomC1, null, SmilesBond.TYPE_SINGLE); @@ -715,7 +715,7 @@ checkMolecule("C1=CCCCC1", molecule); } public void testChapter5_03() { // Test C=1CCCCC1 - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); molecule.createBond(atomC1, null, SmilesBond.TYPE_DOUBLE); @@ -749,7 +749,7 @@ checkMolecule("C=1CCCCC1", molecule); } public void testChapter5_04() { // Test C1CCCCC=1 - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); molecule.createBond(atomC1, null, SmilesBond.TYPE_DOUBLE); @@ -783,7 +783,7 @@ checkMolecule("C1CCCCC=1", molecule); } public void testChapter5_05() { // Test C=1CCCCC=1 - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); molecule.createBond(atomC1, null, SmilesBond.TYPE_DOUBLE); @@ -834,7 +834,7 @@ * Using examples from Chapter 6 of Smiles tutorial */ public void testChapter6_01() { // Test [Na+].[Cl-] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomNa = molecule.createAtom(); atomNa.setCharge(1); atomNa.setSymbol("Na"); @@ -850,7 +850,7 @@ // Not implemented } public void testChapter6_04() { // Test C1.O2.C12 - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); SmilesAtom atomO = molecule.createAtom(); @@ -879,27 +879,27 @@ testChapter1_02(); } public void testChapter7_02() { // Test [C] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC = molecule.createAtom(); atomC.setSymbol("C"); checkMolecule("[C]", molecule); } public void testChapter7_03() { // Test [12C] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC = molecule.createAtom(); atomC.setAtomicMass(12); atomC.setSymbol("C"); checkMolecule("[12C]", molecule); } public void testChapter7_04() { // Test [13C] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC = molecule.createAtom(); atomC.setAtomicMass(13); atomC.setSymbol("C"); checkMolecule("[13C]", molecule); } public void testChapter7_05() { // Test [13CH4] - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC = molecule.createAtom(); atomC.setAtomicMass(13); atomC.setSymbol("C"); @@ -910,7 +910,7 @@ checkMolecule("[13CH4]", molecule); } public void testChapter7_06() { // Test F/C=C/F - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomF1 = molecule.createAtom(); atomF1.setSymbol("F"); SmilesAtom atomC1 = molecule.createAtom(); @@ -927,7 +927,7 @@ checkMolecule("F/C=C/F", molecule); } public void testChapter7_07() { // Test F\C=C\F - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomF1 = molecule.createAtom(); atomF1.setSymbol("F"); SmilesAtom atomC1 = molecule.createAtom(); @@ -944,7 +944,7 @@ checkMolecule("F\\C=C\\F", molecule); } public void testChapter7_08() { // Test F/C=C\F - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomF1 = molecule.createAtom(); atomF1.setSymbol("F"); SmilesAtom atomC1 = molecule.createAtom(); @@ -961,7 +961,7 @@ checkMolecule("F/C=C\\F", molecule); } public void testChapter7_09() { // Test F\C=C/F - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomF1 = molecule.createAtom(); atomF1.setSymbol("F"); SmilesAtom atomC1 = molecule.createAtom(); @@ -978,7 +978,7 @@ checkMolecule("F\\C=C/F", molecule); } public void testChapter7_10() { // Test F/C=C/C=C/C - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomF = molecule.createAtom(); atomF.setSymbol("F"); SmilesAtom atomC1 = molecule.createAtom(); @@ -1006,7 +1006,7 @@ checkMolecule("F/C=C/C=C/C", molecule); } public void testChapter7_11() { // Test F/C=C/C=CC - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomF = molecule.createAtom(); atomF.setSymbol("F"); SmilesAtom atomC1 = molecule.createAtom(); @@ -1037,7 +1037,7 @@ testChapter1_16(); } public void testChapter7_13() { // Test N[C@H](C)C(=O)O - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomN = molecule.createAtom(); atomN.setSymbol("N"); SmilesAtom atomC1 = molecule.createAtom(); @@ -1070,7 +1070,7 @@ testChapter1_17(); } public void testChapter7_15() { // Test C1C[C@H]2CCCC[C@H]2CC1 - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomC1 = molecule.createAtom(); atomC1.setSymbol("C"); molecule.createBond(atomC1, null, SmilesBond.TYPE_SINGLE); @@ -1131,7 +1131,7 @@ checkMolecule("C1C[C@H]2CCCC[C@H]2CC1", molecule); } public void testChapter7_16() { // Test OC(Cl)=[C@]=C(C)F - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO = molecule.createAtom(); atomO.setSymbol("O"); SmilesAtom atomC1 = molecule.createAtom(); @@ -1161,7 +1161,7 @@ checkMolecule("OC(Cl)=[C@]=C(C)F", molecule); } public void testChapter7_17() { // Test OC(Cl)=[C@AL1]=C(C)F - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO = molecule.createAtom(); atomO.setSymbol("O"); SmilesAtom atomC1 = molecule.createAtom(); @@ -1191,7 +1191,7 @@ checkMolecule("OC(Cl)=[C@AL1]=C(C)F", molecule); } public void testChapter7_18() { // Test F[Po@SP1](Cl)(Br)I - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomF = molecule.createAtom(); atomF.setSymbol("F"); SmilesAtom atomPo = molecule.createAtom(); @@ -1211,7 +1211,7 @@ checkMolecule("F[Po@SP1](Cl)(Br)I", molecule); } public void testChapter7_19() { // Test O=C[As@](F)(Cl)(Br)S - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO = molecule.createAtom(); atomO.setSymbol("O"); SmilesAtom atomC = molecule.createAtom(); @@ -1239,7 +1239,7 @@ checkMolecule("O=C[As@](F)(Cl)(Br)S", molecule); } public void testChapter7_20() { // Test O=C[Co@](F)(Cl)(Br)(I)S - SmilesMolecule molecule = new SmilesMolecule(); + SmilesSearch molecule = new SmilesSearch(); SmilesAtom atomO = molecule.createAtom(); atomO.setSymbol("O"); SmilesAtom atomC = molecule.createAtom(); @@ -1276,9 +1276,9 @@ * @param smiles SMILES string * @param expected SMILES molecule */ - private static void checkMolecule(String smiles, SmilesMolecule expected) { + private static void checkMolecule(String smiles, SmilesSearch expected) { try { - SmilesMolecule molecule = SmilesParser.getMolecule(smiles); + SmilesSearch molecule = SmilesParser.getMolecule(smiles); assertTrue(areMoleculeEquals(molecule, expected)); } catch (InvalidSmilesException e) { fail("InvalidSmilesException: " + e.getMessage()); @@ -1291,7 +1291,7 @@ * @param molecule Molecule in which the hydrogen is added * @param bonded Other atom to bond to */ - private void addHydrogen(SmilesMolecule molecule, SmilesAtom bonded) { + private void addHydrogen(SmilesSearch molecule, SmilesAtom bonded) { SmilesAtom atomH = molecule.createAtom(); atomH.setSymbol("H"); if (bonded != null) { @@ -1307,8 +1307,8 @@ * @return true if they are equal */ private static boolean areMoleculeEquals( - SmilesMolecule molecule1, - SmilesMolecule molecule2) { + SmilesSearch molecule1, + SmilesSearch molecule2) { if ((molecule1 == null) || (molecule2 == null)) { Logger.error("Molecule null"); 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