| /dports/biology/py-biopython/biopython-1.79/Bio/PDB/ |
| H A D | ic_data.py | 500 electronegativity = {"C": 2.55, "O": 3.44, "N": 3.04, "H": 2.20, "S": 2.58} variable
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| /dports/science/xtb/xtb-6.4.1/src/xtb/ |
| H A D | data.f90 | 90 real(wp), allocatable :: electronegativity(:) component
141 real(wp), allocatable :: electronegativity(:) component
195 real(wp), allocatable :: electronegativity(:) component
570 & electronegativity) argument
594 real(wp), intent(in), optional :: electronegativity(:) local
620 & thirdOrderAtom, electronegativity, kCN, chargeWidth) argument
638 real(wp), intent(in), optional :: electronegativity(:) local
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| H A D | gfn0.f90 | 251 real(wp), parameter :: electronegativity(1:maxElem) = [& variable
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| /dports/science/cdk/cdk-cdk-2.3/descriptor/qsaratomic/src/main/java/org/openscience/cdk/qsar/descriptors/atomic/ |
| H A D | SigmaElectronegativityDescriptor.java | 65 private Electronegativity electronegativity; field in SigmaElectronegativityDescriptor
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| H A D | PiElectronegativityDescriptor.java | 69 private PiElectronegativity electronegativity; field in PiElectronegativityDescriptor
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| /dports/science/cdk/cdk-cdk-2.3/tool/charges/src/main/java/org/openscience/cdk/charges/ |
| H A D | StabilizationCharges.java | 94 PiElectronegativity electronegativity = new PiElectronegativity(); in calculatePositive() local
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| H A D | Electronegativity.java | 97 double electronegativity = 0; in calculateSigmaElectronegativity() local
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| H A D | PiElectronegativity.java | 101 double electronegativity = 0; in calculatePiElectronegativity() local
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| H A D | GasteigerPEPEPartialCharges.java | 332 double[] electronegativity = new double[2]; in assignGasteigerPiPartialCharges() local
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| /dports/science/cdk/cdk-cdk-2.3/descriptor/qsarbond/src/main/java/org/openscience/cdk/qsar/descriptors/bond/ |
| H A D | BondSigmaElectronegativityDescriptor.java | 62 private Electronegativity electronegativity; field in BondSigmaElectronegativityDescriptor
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xtb_types.F | 53 REAL(KIND=dp) :: electronegativity !electronegativity component
178 hen, zeta, occupation, electronegativity, chmax) argument
194 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: electronegativity, chmax local
264 hen, zeta, electronegativity, occupation, chmax) argument
278 REAL(KIND=dp), INTENT(IN), OPTIONAL :: electronegativity local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xtb_types.F | 53 REAL(KIND=dp) :: electronegativity !electronegativity component
178 hen, zeta, occupation, electronegativity, chmax) argument
194 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: electronegativity, chmax local
264 hen, zeta, electronegativity, occupation, chmax) argument
278 REAL(KIND=dp), INTENT(IN), OPTIONAL :: electronegativity local
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/tools/ |
| H A D | IonizationPotentialTool.java | 220 Electronegativity electronegativity = new Electronegativity(); in getQSARs() local
296 Electronegativity electronegativity = new Electronegativity(); in getQSARs() local
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| /dports/science/cdk/cdk-cdk-2.3/base/core/src/main/java/org/openscience/cdk/config/ |
| H A D | Elements.java | 187 private final Double rCov, rW, electronegativity; field in Elements
246 …t number, String symbol, int period, int group, Double rCov, Double rW, Double electronegativity) { in Elements()
330 public Double electronegativity() { in electronegativity() method in Elements
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| /dports/science/gabedit/GabeditSrc251_300720/src/Utils/ |
| H A D | AtomsProp.c | 331 …gint maximumBondValence, gdouble masse, gdouble electronegativity, gdouble red, gdouble green, gdo… in setPropForOneAtom()
895 gdouble electronegativity; in set_atom_prop() local
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| /dports/science/openbabel/openbabel-3.1.1/src/charges/ |
| H A D | eem.cpp | 138 double electronegativity; in ComputeCharges() local
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| /dports/science/xtb/xtb-6.4.1/src/ |
| H A D | read_gfn_param.f90 | 67 real(wp) :: electronegativity(max_elem) local
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| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | spectrophore.cpp | 1483 double electronegativity; in _calculateProperties() local
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| /dports/science/gabedit/GabeditSrc251_300720/src/Common/ |
| H A D | GabeditType.h | 41 gdouble electronegativity; member
|