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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 DATASaturationCheckerTest.java224 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
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/dports/science/p5-PerlMol/PerlMol-0.3500/examples/polar_surface_area/
H A Dpsa.pl193 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…
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/dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smiles/
H A DDeduceBondSystemToolTest.java85 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
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H A DFixBondOrdersToolTest.java84 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
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/dports/science/cdk/cdk-cdk-2.3/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/
H A DTPSADescriptor.java250 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()
/dports/science/cdk/cdk-cdk-2.3/tool/tautomer/src/main/java/org/openscience/cdk/tautomers/
H A DInChITautomerGenerator.java485 int doubleBondCount = 0; in constructTautomers() local
489 doubleBondCount++; in constructTautomers()
517 …List<Integer> dblBondPositions = tryDoubleBondCombinations(tautomerSkeleton, 0, 0, doubleBondCount, in constructTautomers()
/dports/science/cdk/cdk-cdk-2.3/base/core/src/main/java/org/openscience/cdk/atomtype/
H A DCDKAtomTypeMatcher.java474 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()