Home
last modified time | relevance | path

Searched refs:calculateSubstitutableHydrogenAtoms (Results 1 – 8 of 8) sorted by relevance

/dports/science/opsin/dan2097-opsin-9b25f7546b67/opsin-core/src/test/java/uk/ac/cam/ch/wwmm/opsin/
H A DHeteroAtomReplacementTest.java26 assertEquals(2, StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(a)); in thia()
34 assertEquals(3, StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(a)); in thionia()
42 assertEquals(1, StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(a)); in sulfanylia()
50 assertEquals(1, StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(a)); in sulfanida()
58 assertEquals(3, StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(a)); in sulfanuida()
67 assertEquals(4, StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(a)); in replaceNeutralWithCharged()
77 assertEquals(4, StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(a)); in replaceChargedWithEquallyCharged()
/dports/science/opsin/dan2097-opsin-9b25f7546b67/opsin-core/src/main/java/uk/ac/cam/ch/wwmm/opsin/
H A DFragmentTools.java45 int expectedHydrogenA = StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(a); in compare()
46 int expectedHydrogenB = StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(b); in compare()
72 int aExpectedHydrogen = StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(a); in compare()
73 int bExpectedHydrogen = StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(b); in compare()
H A DAmbiguityChecker.java113 int explicitHydrogensToAdd = StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(atom); in analyseRelevantAtomsAndBonds()
H A DStructureBuildingMethods.java296 int substitutableHydrogen = calculateSubstitutableHydrogenAtoms(atom); in performPerHalogenoSubstitution()
1437 if (calculateSubstitutableHydrogenAtoms(toAtom) ==0){ in performAdditiveOperations()
1448 if (calculateSubstitutableHydrogenAtoms(toAtom) ==0){ in performAdditiveOperations()
1472 if (calculateSubstitutableHydrogenAtoms(toAtom) ==0){ in performAdditiveOperations()
1483 if (calculateSubstitutableHydrogenAtoms(toAtom) ==0){ in performAdditiveOperations()
2508 static int calculateSubstitutableHydrogenAtoms(Atom atom) { in calculateSubstitutableHydrogenAtoms() method in StructureBuildingMethods
H A DSuffixApplier.java501 int substitableHydrogen = StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(a); in applyUnlocantedChargeModification()
H A DFragmentManager.java686 …int explicitHydrogensToAdd = StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(parentAt… in makeHydrogensExplicit()
H A DFunctionalReplacement.java612 …if (StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(atom) < hydrogenRequiredForSubsti… in acidHasSufficientHydrogenForSubstitutionInterpretation()
H A DComponentProcessor.java4218 if (StructureBuildingMethods.calculateSubstitutableHydrogenAtoms(atom) > 0){ in implicitlyBracketToPreviousSubstituentIfAppropriate()