Searched refs:doubleBondCount (Results 1 – 7 of 7) sorted by relevance
/dports/science/cdk/cdk-cdk-2.3/base/test-valencycheck/src/test/java/org/openscience/cdk/tools/ |
H A D | ATASaturationCheckerTest.java | 224 int doubleBondCount = 0; in testALargeRingSystem() local 243 int doubleBondCount = 0; in testLargeRingSystem1() local 257 int doubleBondCount = 0; in testLargeRingSystem2() local 294 int doubleBondCount = 0; in testLargeRingSystem3() local 308 int doubleBondCount = 0; in testLargeRingSystem4() local 323 int doubleBondCount = 0; in testLargeRingSystem5() local 343 int doubleBondCount = 0; in testLargeBioclipseUseCase() local 401 int doubleBondCount = 0; in testAnOtherDoubleRing() local 417 int doubleBondCount = 0; in testAnOtherRingSystem() local 431 int doubleBondCount = 0; in testAnOtherRingSystem2() local [all …]
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/dports/science/p5-PerlMol/PerlMol-0.3500/examples/polar_surface_area/ |
H A D | psa.pl | 193 my $doubleBondCount; 277 $doubleBondCount = 0; 285 if ($bo == 2) { $doubleBondCount++; } 356 elsif(($hydrogenCount == 1) && ($doubleBondCount == 1) && ($formalCharge == 0)) 366 elsif(($hydrogenCount == 2) && ($doubleBondCount == 1) && ($formalCharge == 1)) 379 …if(($hydrogenCount == 0) && ($singleBondCount == 1) && ($doubleBondCount == 1) && ($formalCharge =… 383 …elsif(($hydrogenCount == 0) && ($tripleBondCount == 1) && ($doubleBondCount == 1) && ($formalCharg… 399 …elsif(($hydrogenCount == 1) && ($doubleBondCount == 1) && ($singleBondCount == 1) && ($formalCharg… 430 …elsif(($hydrogenCount == 0) && ($singleBondCount == 1) && ($doubleBondCount == 2) && ($formalCharg… 434 …elsif(($hydrogenCount == 0) && ($singleBondCount == 2) && ($doubleBondCount == 1) && ($formalCharg… [all …]
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/dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smiles/ |
H A D | DeduceBondSystemToolTest.java | 85 int doubleBondCount = 0; in testPyrrole() local 89 if (bond.getOrder() == Order.DOUBLE) doubleBondCount++; in testPyrrole() 91 Assert.assertEquals(6, doubleBondCount); in testPyrrole() 107 int doubleBondCount = 0; in testPyrrole_Silent() local 113 Assert.assertEquals(6, doubleBondCount); in testPyrrole_Silent() 130 int doubleBondCount = 0; in testLargeRingSystem() local 135 Assert.assertEquals(13, doubleBondCount); in testLargeRingSystem() 155 int doubleBondCount = 0; in testLargeBioclipseUseCase() local 160 Assert.assertEquals(10, doubleBondCount); in testLargeBioclipseUseCase() 177 int doubleBondCount = 0; in testPyrrole_CustomRingFinder() local [all …]
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H A D | FixBondOrdersToolTest.java | 84 int doubleBondCount = 0; in testPyrrole() local 88 if (bond.getOrder() == Order.DOUBLE) doubleBondCount++; in testPyrrole() 90 Assert.assertEquals(6, doubleBondCount); in testPyrrole() 105 int doubleBondCount = 0; in testPyrrole_Silent() local 109 if (bond.getOrder() == Order.DOUBLE) doubleBondCount++; in testPyrrole_Silent() 111 Assert.assertEquals(6, doubleBondCount); in testPyrrole_Silent() 127 int doubleBondCount = 0; in testLargeRingSystem() local 130 if (bond.getOrder() == Order.DOUBLE) doubleBondCount++; in testLargeRingSystem() 132 Assert.assertEquals(13, doubleBondCount); in testLargeRingSystem() 151 int doubleBondCount = 0; in testLargeBioclipseUseCase() local [all …]
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/dports/science/cdk/cdk-cdk-2.3/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/ |
H A D | TPSADescriptor.java | 250 int doubleBondCount = 0; in calculate() local 266 doubleBondCount++; in calculate() 289 bondOrderSum += doubleBondCount * 2.0; in calculate() 295 if (doubleBondCount > 0) maxBondOrder = 2.0; in calculate() 309 + singleBondCount + "+" + doubleBondCount + "+" + tripleBondCount; in calculate()
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/dports/science/cdk/cdk-cdk-2.3/tool/tautomer/src/main/java/org/openscience/cdk/tautomers/ |
H A D | InChITautomerGenerator.java | 485 int doubleBondCount = 0; in constructTautomers() local 489 doubleBondCount++; in constructTautomers() 517 …List<Integer> dblBondPositions = tryDoubleBondCombinations(tautomerSkeleton, 0, 0, doubleBondCount, in constructTautomers()
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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 | 474 int doubleBondCount = countAttachedDoubleBonds(connectedBonds, atom); in perceiveCarbons() local 475 if (doubleBondCount == 2) { in perceiveCarbons() 478 } else if (doubleBondCount == 1) { in perceiveCarbons() 1941 int doubleBondCount = countAttachedDoubleBonds(connectedBonds, atom); in perceiveIodine() local 1942 if (doubleBondCount == 2) { in perceiveIodine()
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