Searched refs:getHydrogenCount (Results 1 – 8 of 8) sorted by relevance
| /dports/science/cdk/cdk-cdk-2.3/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/ |
| H A D | XLogPDescriptor.java | 288 hsCount = getHydrogenCount(ac, atomi); in calculate()
335 } else if (getHydrogenCount(ac, atomi) == 1) { in calculate()
906 … if (ac.getConnectedBondsCount(atom1) == 2 && getHydrogenCount(ac, atom1) == 0) { in calculate()
1013 private int getHydrogenCount(IAtomContainer ac, IAtom atom) { in getHydrogenCount() method in XLogPDescriptor
1296 … if (ac.getConnectedBondsCount(conAtom) > 1 && getHydrogenCount(ac, conAtom) == 0) { in getPresenceOfHydroxy()
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/normalize/ |
| H A D | SMSDNormalizerTest.java | 166 int result = SMSDNormalizer.getHydrogenCount(atomContainer, atom); in testGetHydrogenCount()
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/tools/ |
| H A D | ExtAtomContainerManipulatorTest.java | 167 int result = ExtAtomContainerManipulator.getHydrogenCount(atomContainer, atom); in testGetHydrogenCount()
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| /dports/science/jmol/jmol-14.32.7/src/jspecview/common/ |
| H A D | IntegralData.java | 455 int nH =spec.getHydrogenCount(); in autoIntegrate()
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| /dports/science/cdk/cdk-cdk-2.3/storage/libiomd/src/test/java/org/openscience/cdk/libio/md/ |
| H A D | MDMoleculeTest.java | 82 Assert.assertEquals(cmlatom.getHydrogenCount(), 0); in testBug1748257()
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/normalize/ |
| H A D | SMSDNormalizer.java | 213 public static int getHydrogenCount(IAtomContainer atomContainer, IAtom atom) { in getHydrogenCount() method in SMSDNormalizer
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/smsd/tools/ |
| H A D | ExtAtomContainerManipulator.java | 214 public static int getHydrogenCount(IAtomContainer atomContainer, IAtom atom) { in getHydrogenCount() method in ExtAtomContainerManipulator
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| /dports/science/jmol/jmol-14.32.7/src/jspecview/source/ |
| H A D | JDXDataObject.java | 304 public int getHydrogenCount() { in getHydrogenCount() method in JDXDataObject
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