| /dports/science/cdk/cdk-cdk-2.3/base/test-core/src/test/java/org/openscience/cdk/ |
| H A D | CDKConstantsTest.java | 49 atom1.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testSingleOrDoubleFlag()
56 bond1.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testSingleOrDoubleFlag()
75 if (mol.getAtom(i).getFlag(CDKConstants.SINGLE_OR_DOUBLE)) in testSingleOrDoubleFlag()
76 mol.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testSingleOrDoubleFlag()
80 Assert.assertTrue(atom1.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
81 Assert.assertTrue(bond1.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
82 Assert.assertTrue(mol.getAtom(0).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
83 Assert.assertTrue(mol.getBond(0).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
84 Assert.assertTrue(mol.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
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| /dports/science/cdk/cdk-cdk-2.3/storage/ctab/src/test/java/org/openscience/cdk/io/ |
| H A D | MDLV2000BondBlockTest.java | 70 assertFalse(bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in singleBond()
80 assertFalse(bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in doubleBond()
90 assertFalse(bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in tripleBond()
99 assertTrue(bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in aromaticBond()
108 assertFalse(bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in singleOrDoubleBond()
119 assertFalse(bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in singleOrAromaticBond()
130 assertFalse(bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in doubleOrAromaticBond()
141 assertFalse(bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in anyBond()
223 assertFalse(bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in longLine()
235 assertFalse(bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in longLineWithPadding()
[all …]
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| H A D | MDLV2000ReaderTest.java | 1073 assertTrue(molecule.getBond(0).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testBondOrderFour()
1075 assertFalse(molecule.getBond(1).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testBondOrderFour()
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/isomorphism/matchers/ |
| H A D | CTFileQueryBond.java | 46 … SINGLE, DOUBLE, TRIPLE, AROMATIC, SINGLE_OR_DOUBLE, SINGLE_OR_AROMATIC, DOUBLE_OR_AROMATIC, ANY enumConstant
106 queryBond.setType(Type.SINGLE_OR_DOUBLE); in ofType()
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| /dports/science/cdk/cdk-cdk-2.3/base/test-valencycheck/src/test/java/org/openscience/cdk/tools/ |
| H A D | ATASaturationCheckerTest.java | 105 b0.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testASimpleCarbonRing()
108 b1.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testASimpleCarbonRing()
111 b2.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testASimpleCarbonRing()
114 b3.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testASimpleCarbonRing()
117 b4.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testASimpleCarbonRing()
120 b5.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testASimpleCarbonRing()
584 bond.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testButadieneSmile()
623 b0.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testButadiene()
626 b1.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testButadiene()
629 b2.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testButadiene()
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| /dports/science/cdk/cdk-cdk-2.3/storage/smiles/src/test/java/org/openscience/cdk/smiles/ |
| H A D | SmilesParserTest.java | 99 assertTrue(mol.getAtom(0).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
100 assertTrue(mol.getAtom(1).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
101 assertTrue(mol.getAtom(2).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
102 assertTrue(mol.getAtom(3).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
103 assertTrue(mol.getAtom(4).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
105 assertTrue(mol.getAtom(5).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
106 assertTrue(mol.getAtom(6).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
107 assertTrue(mol.getAtom(7).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
108 assertTrue(mol.getAtom(8).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
109 assertTrue(mol.getAtom(9).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testSingleOrDoubleFlag()
[all …]
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| /dports/science/cdk/cdk-cdk-2.3/base/valencycheck/src/main/java/org/openscience/cdk/tools/ |
| H A D | AtomTypeAwareSaturationChecker.java | 140 if (atomContainer.getBond(i).getFlag(CDKConstants.SINGLE_OR_DOUBLE)) in decideBondOrder()
167 if (bond != null && bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)) { in checkBond()
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| /dports/science/cdk/cdk-cdk-2.3/base/core/src/main/java/org/openscience/cdk/ |
| H A D | CDKConstants.java | 265 public final static int SINGLE_OR_DOUBLE = 1 << 12; field in CDKConstants
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| /dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/main/java/org/openscience/cdk/isomorphism/matchers/ |
| H A D | Expr.java | 405 case SINGLE_OR_DOUBLE: in matches()
830 SINGLE_OR_DOUBLE, enumConstant
965 case SINGLE_OR_DOUBLE: in hasValue()
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| /dports/science/cdk/cdk-cdk-2.3/base/standard/src/main/java/org/openscience/cdk/tools/manipulator/ |
| H A D | AtomContainerManipulator.java | 74 import static org.openscience.cdk.CDKConstants.SINGLE_OR_DOUBLE;
1617 query.getBond(i).setFlag(CDKConstants.SINGLE_OR_DOUBLE, false); in createAllCarbonAllSingleNonAromaticBondAtomContainer()
1746 bond.setFlag(SINGLE_OR_DOUBLE, true); in setSingleOrDoubleFlags()
1747 bond.getBegin().setFlag(SINGLE_OR_DOUBLE, true); in setSingleOrDoubleFlags()
1748 bond.getEnd().setFlag(SINGLE_OR_DOUBLE, true); in setSingleOrDoubleFlags()
1753 ac.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in setSingleOrDoubleFlags()
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| /dports/science/cdk/cdk-cdk-2.3/base/test-core/src/test/java/org/openscience/cdk/atomtype/ |
| H A D | AbstractAtomTypeTest.java | 122 } else if (bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)) { in assertConsistentProperties()
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| H A D | CDKAtomTypeMatcherTest.java | 2194 bond.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testBenzene_SingleOrDouble()
2215 bond.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testPyrrole_SingleOrDouble()
2315 bond.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testPyridine_SingleOrDouble()
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| /dports/science/cdk/cdk-cdk-2.3/base/test-standard/src/test/java/org/openscience/cdk/tools/manipulator/ |
| H A D | AtomContainerManipulatorTest.java | 1050 cyclohexane.getBond(0).setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in testAnonymise()
1064 assertFalse(anonymous.getBond(1).getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in testAnonymise()
1124 assertTrue(biphenyl.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in setSingleOrDoubleFlags()
1126 assertTrue(biphenyl.getFlag(CDKConstants.SINGLE_OR_DOUBLE)); in setSingleOrDoubleFlags()
1130 n += bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE) ? 1 : 0; in setSingleOrDoubleFlags()
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| /dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/test/java/org/openscience/cdk/smarts/ |
| H A D | SmartsExprWriteTest.java | 56 import static org.openscience.cdk.isomorphism.matchers.Expr.Type.SINGLE_OR_DOUBLE;
250 .and(new Expr(SINGLE_OR_DOUBLE)); in singleOrDoubleInRing2()
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| /dports/science/cdk/cdk-cdk-2.3/storage/ctab/src/main/java/org/openscience/cdk/io/ |
| H A D | MDLV2000Reader.java | 800 bond.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in readBondFast()
805 bond = new QueryBond(bond.getBegin(), bond.getEnd(), Expr.Type.SINGLE_OR_DOUBLE); in readBondFast()
1841 newBond.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true); in readBondSlow()
1853 .setPrimitive(Expr.Type.SINGLE_OR_DOUBLE); in readBondSlow()
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| H A D | MDLV2000Writer.java | 553 case SINGLE_OR_DOUBLE: in writeMolecule()
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| /dports/science/cdk/cdk-cdk-2.3/base/isomorphism/src/test/java/org/openscience/cdk/isomorphism/ |
| H A D | ExprTest.java | 81 import static org.openscience.cdk.isomorphism.matchers.Expr.Type.SINGLE_OR_DOUBLE;
1380 Expr expr = new Expr(SINGLE_OR_DOUBLE); in testSingleOrDoubleT()
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| /dports/science/cdk/cdk-cdk-2.3/tool/smarts/src/main/java/org/openscience/cdk/smarts/ |
| H A D | Smarts.java | 2072 case SINGLE_OR_DOUBLE:
2119 case SINGLE_OR_DOUBLE:
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| /dports/science/cdk/cdk-cdk-2.3/base/core/src/main/java/org/openscience/cdk/atomtype/ |
| H A D | CDKAtomTypeMatcher.java | 505 if (bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)) return true; in hasOneOrMoreSingleOrDoubleBonds()
2505 } else if (bond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)) { in isAcceptable()
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| /dports/science/cdk/cdk-cdk-2.3/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/ |
| H A D | PubchemFingerprinter.java | 188 || ringBond.getFlag(CDKConstants.SINGLE_OR_DOUBLE)) return false; in isRingSaturated()
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