?? mol2readertest.java
字號:
+ " 74 H34 0.0000 0.0000 0.0000 H 1 <1> 0.0342\n" + " 75 H35 0.0000 0.0000 0.0000 H 1 <1> 0.0342\n" + " 76 C32 0.0000 0.0000 0.0000 C.3 1 <1> -0.0564\n" + " 77 H36 0.0000 0.0000 0.0000 H 1 <1> 0.0234\n" + " 78 H37 0.0000 0.0000 0.0000 H 1 <1> 0.0234\n" + " 79 H38 0.0000 0.0000 0.0000 H 1 <1> 0.0234\n" + " 80 O9 0.0000 0.0000 0.0000 O.3 1 <1> -0.3753\n" + " 81 C33 0.0000 0.0000 0.0000 C.3 1 <1> 0.0372\n" + " 82 H39 0.0000 0.0000 0.0000 H 1 <1> 0.0524\n" + " 83 H40 0.0000 0.0000 0.0000 H 1 <1> 0.0524\n" + " 84 H41 0.0000 0.0000 0.0000 H 1 <1> 0.0524\n" + " 85 C34 0.0000 0.0000 0.0000 C.2 1 <1> 0.2505\n" + " 86 O10 0.0000 0.0000 0.0000 O.2 1 <1> -0.2836\n" + " 87 C35 0.0000 0.0000 0.0000 C.3 1 <1> 0.0210\n" + " 88 H42 0.0000 0.0000 0.0000 H 1 <1> 0.0309\n" + " 89 H43 0.0000 0.0000 0.0000 H 1 <1> 0.0309\n" + " 90 H44 0.0000 0.0000 0.0000 H 1 <1> 0.0309\n" + " 91 C36 0.0000 0.0000 0.0000 C.ar 1 <1> 0.1361\n" + " 92 C37 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0613\n" + " 93 C38 0.0000 0.0000 0.0000 C.2 1 <1> 0.0580\n" + " 94 H45 0.0000 0.0000 0.0000 H 1 <1> 0.0853\n" + " 95 N2 0.0000 0.0000 0.0000 N.2 1 <1> -0.1915\n" + " 96 N3 0.0000 0.0000 0.0000 N.pl3 1 <1> -0.2525\n" + " 97 C39 0.0000 0.0000 0.0000 C.3 1 <1> 0.0525\n" + " 98 C40 0.0000 0.0000 0.0000 C.3 1 <1> -0.0271\n" + " 99 H46 0.0000 0.0000 0.0000 H 1 <1> 0.0289\n" + " 100 H47 0.0000 0.0000 0.0000 H 1 <1> 0.0289\n" + " 101 C41 0.0000 0.0000 0.0000 C.3 1 <1> -0.0385\n" + " 102 H48 0.0000 0.0000 0.0000 H 1 <1> 0.0302\n" + " 103 C42 0.0000 0.0000 0.0000 C.3 1 <1> -0.0472\n" + " 104 H49 0.0000 0.0000 0.0000 H 1 <1> 0.0271\n" + " 105 H50 0.0000 0.0000 0.0000 H 1 <1> 0.0271\n" + " 106 C43 0.0000 0.0000 0.0000 C.3 1 <1> -0.0385\n" + " 107 H51 0.0000 0.0000 0.0000 H 1 <1> 0.0302\n" + " 108 C44 0.0000 0.0000 0.0000 C.3 1 <1> -0.0271\n" + " 109 H52 0.0000 0.0000 0.0000 H 1 <1> 0.0289\n" + " 110 H53 0.0000 0.0000 0.0000 H 1 <1> 0.0289\n" + " 111 C45 0.0000 0.0000 0.0000 C.3 1 <1> -0.0472\n" + " 112 H54 0.0000 0.0000 0.0000 H 1 <1> 0.0271\n" + " 113 H55 0.0000 0.0000 0.0000 H 1 <1> 0.0271\n" + " 114 C46 0.0000 0.0000 0.0000 C.3 1 <1> -0.0385\n" + " 115 H56 0.0000 0.0000 0.0000 H 1 <1> 0.0302\n" + " 116 C47 0.0000 0.0000 0.0000 C.3 1 <1> -0.0271\n" + " 117 H57 0.0000 0.0000 0.0000 H 1 <1> 0.0289\n" + " 118 H58 0.0000 0.0000 0.0000 H 1 <1> 0.0289\n" + " 119 C48 0.0000 0.0000 0.0000 C.3 1 <1> -0.0472\n" + " 120 H59 0.0000 0.0000 0.0000 H 1 <1> 0.0271\n" + " 121 H60 0.0000 0.0000 0.0000 H 1 <1> 0.0271\n" + " 122 C49 0.0000 0.0000 0.0000 C.3 1 <1> 0.0189\n" + " 123 H61 0.0000 0.0000 0.0000 H 1 <1> 0.0444\n" + " 124 H62 0.0000 0.0000 0.0000 H 1 <1> 0.0444\n" + " 125 H63 0.0000 0.0000 0.0000 H 1 <1> 0.0444\n" + " 126 O11 0.0000 0.0000 0.0000 O.3 1 <1> -0.5054\n" + " 127 H64 0.0000 0.0000 0.0000 H 1 <1> 0.2922\n" + " 128 O12 0.0000 0.0000 0.0000 O.3 1 <1> -0.5042\n" + " 129 H65 0.0000 0.0000 0.0000 H 1 <1> 0.2923\n" + "@<TRIPOS>BOND\n" + " 1 1 2 1\n" + " 2 1 3 1\n" + " 3 3 4 ar\n" + " 4 4 5 ar\n" + " 5 5 6 ar\n" + " 6 6 7 ar\n" + " 7 7 8 ar\n" + " 8 8 9 ar\n" + " 9 9 10 ar\n" + " 10 5 10 ar\n" + " 11 10 11 1\n" + " 12 11 12 1\n" + " 13 9 13 1\n" + " 14 13 14 1\n" + " 15 13 15 1\n" + " 16 13 16 1\n" + " 17 8 17 1\n" + " 18 17 18 1\n" + " 19 18 19 1\n" + " 20 19 20 1\n" + " 21 20 21 1\n" + " 22 20 22 2\n" + " 23 22 23 1\n" + " 24 22 24 1\n" + " 25 24 25 1\n" + " 26 24 26 1\n" + " 27 26 27 1\n" + " 28 26 28 1\n" + " 29 28 29 1\n" + " 30 28 30 1\n" + " 31 30 31 1\n" + " 32 30 32 1\n" + " 33 32 33 1\n" + " 34 32 34 1\n" + " 35 34 35 1\n" + " 36 34 36 1\n" + " 37 36 37 1\n" + " 38 36 38 1\n" + " 39 38 39 1\n" + " 40 38 40 1\n" + " 41 40 41 1\n" + " 42 40 42 2\n" + " 43 42 43 1\n" + " 44 42 44 1\n" + " 45 44 45 1\n" + " 46 44 46 2\n" + " 47 46 47 1\n" + " 48 1 47 am\n" + " 49 47 48 2\n" + " 50 46 49 1\n" + " 51 49 50 1\n" + " 52 49 51 1\n" + " 53 49 52 1\n" + " 54 38 53 1\n" + " 55 53 54 1\n" + " 56 53 55 1\n" + " 57 53 56 1\n" + " 58 36 57 1\n" + " 59 57 58 1\n" + " 60 34 59 1\n" + " 61 59 60 1\n" + " 62 59 61 1\n" + " 63 59 62 1\n" + " 64 32 63 1\n" + " 65 63 64 1\n" + " 66 30 65 1\n" + " 67 65 66 1\n" + " 68 65 67 1\n" + " 69 65 68 1\n" + " 70 28 69 1\n" + " 71 69 70 1\n" + " 72 70 71 2\n" + " 73 70 72 1\n" + " 74 72 73 1\n" + " 75 72 74 1\n" + " 76 72 75 1\n" + " 77 26 76 1\n" + " 78 76 77 1\n" + " 79 76 78 1\n" + " 80 76 79 1\n" + " 81 24 80 1\n" + " 82 80 81 1\n" + " 83 81 82 1\n" + " 84 81 83 1\n" + " 85 81 84 1\n" + " 86 18 85 1\n" + " 87 7 85 1\n" + " 88 85 86 2\n" + " 89 18 87 1\n" + " 90 87 88 1\n" + " 91 87 89 1\n" + " 92 87 90 1\n" + " 93 6 91 ar\n" + " 94 91 92 ar\n" + " 95 3 92 ar\n" + " 96 92 93 1\n" + " 97 93 94 1\n" + " 98 93 95 2\n" + " 99 95 96 1\n" + " 100 96 97 1\n" + " 101 97 98 1\n" + " 102 98 99 1\n" + " 103 98 100 1\n" + " 104 98 101 1\n" + " 105 101 102 1\n" + " 106 101 103 1\n" + " 107 103 104 1\n" + " 108 103 105 1\n" + " 109 103 106 1\n" + " 110 106 107 1\n" + " 111 106 108 1\n" + " 112 108 109 1\n" + " 113 108 110 1\n" + " 114 97 108 1\n" + " 115 106 111 1\n" + " 116 111 112 1\n" + " 117 111 113 1\n" + " 118 111 114 1\n" + " 119 114 115 1\n" + " 120 114 116 1\n" + " 121 116 117 1\n" + " 122 116 118 1\n" + " 123 97 116 1\n" + " 124 114 119 1\n" + " 125 119 120 1\n" + " 126 119 121 1\n" + " 127 101 119 1\n" + " 128 96 122 1\n" + " 129 122 123 1\n" + " 130 122 124 1\n" + " 131 122 125 1\n" + " 132 91 126 1\n" + " 133 126 127 1\n" + " 134 4 128 1\n" + " 135 128 129 1\n"; Mol2Reader r = new Mol2Reader(new StringReader(problematicMol2)); IChemModel model = (IChemModel)r.read( NoNotificationChemObjectBuilder.getInstance().newChemModel() ); assertNotNull(model); List containers = ChemModelManipulator.getAllAtomContainers(model); assertEquals(1, containers.size()); IAtomContainer molecule = (IAtomContainer)containers.get(0); assertNotNull(molecule); assertEquals(129, molecule.getAtomCount()); assertEquals(135, molecule.getBondCount()); Iterator atoms = molecule.atoms(); while (atoms.hasNext()) { IAtom atom = (IAtom)atoms.next(); assertNotNull(atom.getAtomTypeName()); } } private void checkMol(StringBuilder buf) throws CDKException { StringReader sr = new StringReader(buf.toString()); Mol2Reader reader = new Mol2Reader(sr); IChemFile mol = (IChemFile)reader.read(NoNotificationChemObjectBuilder.getInstance().newChemFile()); assertTrue(mol.getChemSequenceCount() > 0); assertTrue(mol.getChemSequence(0).getChemModelCount() > 0); assertTrue(mol.getChemSequence(0).getChemModel(0).getMoleculeSet().getAtomContainerCount() > 0); assertTrue(mol.getChemSequence(0).getChemModel(0).getMoleculeSet().getAtomContainer(0).getAtomCount() > 0); }}?? 快捷鍵說明
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