bonafide packageΒΆ
- bonafide
- bonafide.features
- bonafide.features.alfabet_
- bonafide.features.autocorrelation
Bonafide2DAtomAutocorrelationAbsDifferenceBonafide2DAtomAutocorrelationDifferenceBonafide2DAtomAutocorrelationMeanBonafide2DAtomAutocorrelationProductBonafide2DAtomAutocorrelationScaledAbsDifferenceBonafide2DAtomAutocorrelationScaledDifferenceBonafide2DAtomAutocorrelationScaledMeanBonafide2DAtomAutocorrelationScaledProductBonafide2DAtomAutocorrelationScaledSumBonafide2DAtomAutocorrelationSum_Bonafide2DAtomAutocorrelation
- bonafide.features.constant_feature
- bonafide.features.dbstep_
- bonafide.features.distance
Bonafide2DAtomAtomsBeyondXBondsBonafide2DAtomAtomsWithinXBondsBonafide2DAtomAtomsXBondsAwayBonafide2DAtomBondsBeyondXBondsBonafide2DAtomBondsWithinXBondsBonafide2DAtomDistanceToAllAtomsMaxBonafide2DAtomDistanceToAllAtomsMeanBonafide2DAtomDistanceToAllBondsMaxBonafide2DAtomDistanceToAllBondsMeanBonafide2DAtomFractionAtomsBeyondXBondsBonafide2DAtomFractionAtomsWithinXBondsBonafide2DAtomFractionAtomsXBondsAwayBonafide2DAtomFractionBondsBeyondXBondsBonafide2DAtomFractionBondsWithinXBondsBonafide2DAtomNAtomsBeyondXBondsBonafide2DAtomNAtomsWithinXBondsBonafide2DAtomNAtomsXBondsAwayBonafide2DAtomNBondsBeyondXBondsBonafide2DAtomNBondsWithinXBondsBonafide2DBondAtomsBeyondXBondsBonafide2DBondAtomsWithinXBondsBonafide2DBondAtomsXBondsAwayBonafide2DBondBondsBeyondXBondsBonafide2DBondBondsWithinXBondsBonafide2DBondDistanceToAllAtomsMaxBonafide2DBondDistanceToAllAtomsMeanBonafide2DBondDistanceToAllBondsMaxBonafide2DBondDistanceToAllBondsMeanBonafide2DBondFractionAtomsBeyondXBondsBonafide2DBondFractionAtomsWithinXBondsBonafide2DBondFractionAtomsXBondsAwayBonafide2DBondFractionBondsBeyondXBondsBonafide2DBondFractionBondsWithinXBondsBonafide2DBondNAtomsBeyondXBondsBonafide2DBondNAtomsWithinXBondsBonafide2DBondNAtomsXBondsAwayBonafide2DBondNBondsBeyondXBondsBonafide2DBondNBondsWithinXBondsBonafide3DAtomAtomsBeyondXAngstromBonafide3DAtomAtomsWithinXAngstromBonafide3DAtomBondsBeyondXAngstromBonafide3DAtomBondsWithinXAngstromBonafide3DAtomDistanceToAllAtomsMaxBonafide3DAtomDistanceToAllAtomsMeanBonafide3DAtomDistanceToAllBondsMaxBonafide3DAtomDistanceToAllBondsMeanBonafide3DAtomFractionAtomsBeyondXAngstromBonafide3DAtomFractionAtomsWithinXAngstromBonafide3DAtomFractionBondsBeyondXAngstromBonafide3DAtomFractionBondsWithinXAngstromBonafide3DAtomNAtomsBeyondXAngstromBonafide3DAtomNAtomsWithinXAngstromBonafide3DAtomNBondsBeyondXAngstromBonafide3DAtomNBondsWithinXAngstromBonafide3DBondAtomsBeyondXAngstromBonafide3DBondAtomsWithinXAngstromBonafide3DBondBondsBeyondXAngstromBonafide3DBondBondsWithinXAngstromBonafide3DBondDistanceToAllAtomsMaxBonafide3DBondDistanceToAllAtomsMeanBonafide3DBondDistanceToAllBondsMaxBonafide3DBondDistanceToAllBondsMeanBonafide3DBondFractionAtomsBeyondXAngstromBonafide3DBondFractionAtomsWithinXAngstromBonafide3DBondFractionBondsBeyondXAngstromBonafide3DBondFractionBondsWithinXAngstromBonafide3DBondNAtomsBeyondXAngstromBonafide3DBondNAtomsWithinXAngstromBonafide3DBondNBondsBeyondXAngstromBonafide3DBondNBondsWithinXAngstrom_BonafideAtomDistance_BonafideBondDistance_DistanceMatrixMixin
- bonafide.features.dscribe_
- bonafide.features.functional_group
- bonafide.features.kallisto_
- bonafide.features.mendeleev_
Mendeleev2DAtomAtomicRadiusMendeleev2DAtomAtomicRadiusRahmMendeleev2DAtomAtomicVolumeMendeleev2DAtomAtomicWeightMendeleev2DAtomBlockMendeleev2DAtomC6Mendeleev2DAtomC6GbMendeleev2DAtomCasMendeleev2DAtomCovalentRadiusBraggMendeleev2DAtomCovalentRadiusCorderoMendeleev2DAtomCovalentRadiusPyykkoMendeleev2DAtomCovalentRadiusPyykkoDoubleMendeleev2DAtomCovalentRadiusPyykkoTripleMendeleev2DAtomDensityMendeleev2DAtomDipolePolarizabilityMendeleev2DAtomEconfMendeleev2DAtomElectronAffinityMendeleev2DAtomElectrophilicityMendeleev2DAtomEnAllenMendeleev2DAtomEnAllredRochowMendeleev2DAtomEnCottrellSuttonMendeleev2DAtomEnGhoshMendeleev2DAtomEnGordyMendeleev2DAtomEnMartynovBatsanovMendeleev2DAtomEnMiedemaMendeleev2DAtomEnMullikenMendeleev2DAtomEnNagleMendeleev2DAtomEnPaulingMendeleev2DAtomEnSandersonMendeleev2DAtomEvaporationHeatMendeleev2DAtomFirstIonizationEnergyMendeleev2DAtomFusionHeatMendeleev2DAtomGasBasicityMendeleev2DAtomGroupIdMendeleev2DAtomHardnessMendeleev2DAtomHeatOfFormationMendeleev2DAtomInchiMendeleev2DAtomIsMonoisotopicMendeleev2DAtomIsRadioactiveMendeleev2DAtomLatticeConstantMendeleev2DAtomLatticeStructureMendeleev2DAtomMeltingPointMendeleev2DAtomMetallicRadiusMendeleev2DAtomMetallicRadiusC12Mendeleev2DAtomMiedemaElectronDensityMendeleev2DAtomMiedemaMolarVolumeMendeleev2DAtomMolarHeatCapacityMendeleev2DAtomNValenceElectronsMendeleev2DAtomNameMendeleev2DAtomPeriodMendeleev2DAtomPettiforNumberMendeleev2DAtomProtonAffinityMendeleev2DAtomSoftnessMendeleev2DAtomSpecificHeatCapacityMendeleev2DAtomThermalConductivityMendeleev2DAtomVdwRadiusMendeleev2DAtomVdwRadiusAlvarezMendeleev2DAtomVdwRadiusBatsanovMendeleev2DAtomVdwRadiusBondiMendeleev2DAtomVdwRadiusDreidingMendeleev2DAtomVdwRadiusMm3Mendeleev2DAtomVdwRadiusRtMendeleev2DAtomVdwRadiusUffMendeleev2DAtomZeff_Mendeleev2DAtom
- bonafide.features.morfeus_bv
Morfeus3DAtomBuriedVolumeMorfeus3DAtomBuriedVolumeOctantsMorfeus3DAtomBuriedVolumeQuadrantsMorfeus3DAtomDistalVolumeMorfeus3DAtomDistalVolumeOctantsMorfeus3DAtomDistalVolumeQuadrantsMorfeus3DAtomFractionBuriedVolumeMorfeus3DAtomFractionBuriedVolumeOctantsMorfeus3DAtomFractionBuriedVolumeQuadrantsMorfeus3DAtomFractionFreeVolumeMorfeus3DAtomFractionFreeVolumeOctantsMorfeus3DAtomFractionFreeVolumeQuadrantsMorfeus3DAtomFreeVolumeMorfeus3DAtomFreeVolumeOctantsMorfeus3DAtomFreeVolumeQuadrantsMorfeus3DAtomMolecularVolumeOctantsMorfeus3DAtomMolecularVolumeQuadrants_Morfeus3DAtomBV
- bonafide.features.morfeus_dispersion
- bonafide.features.morfeus_local_force
- bonafide.features.morfeus_sasa
- bonafide.features.multiwfn_bond
- bonafide.features.multiwfn_bond_misc
- bonafide.features.multiwfn_cdft
Multiwfn3DAtomCdftLocalElectrophilicityFmoMultiwfn3DAtomCdftLocalElectrophilicityRedoxMultiwfn3DAtomCdftLocalHardnessMinusFmoMultiwfn3DAtomCdftLocalHardnessMinusRedoxMultiwfn3DAtomCdftLocalHardnessPlusFmoMultiwfn3DAtomCdftLocalHardnessPlusRedoxMultiwfn3DAtomCdftLocalHardnessZeroFmoMultiwfn3DAtomCdftLocalHardnessZeroRedoxMultiwfn3DAtomCdftLocalHyperhardnessFmoMultiwfn3DAtomCdftLocalHyperhardnessRedoxMultiwfn3DAtomCdftLocalHypersoftnessFmoMultiwfn3DAtomCdftLocalHypersoftnessRedoxMultiwfn3DAtomCdftLocalNucleophilicityFmoMultiwfn3DAtomCdftLocalNucleophilicityRedoxMultiwfn3DAtomCdftLocalRelativeElectrophilicityMultiwfn3DAtomCdftLocalRelativeNucleophilicityMultiwfn3DAtomCdftLocalSoftnessMinusFmoMultiwfn3DAtomCdftLocalSoftnessMinusRedoxMultiwfn3DAtomCdftLocalSoftnessPlusFmoMultiwfn3DAtomCdftLocalSoftnessPlusRedoxMultiwfn3DAtomCdftLocalSoftnessZeroFmoMultiwfn3DAtomCdftLocalSoftnessZeroRedox_Multiwfn3DAtomCdftLocal
- bonafide.features.multiwfn_connectivity
- bonafide.features.multiwfn_forces
- bonafide.features.multiwfn_fukui
Multiwfn3DAtomCdftCondensedFukuiDualMultiwfn3DAtomCdftCondensedFukuiMinusMultiwfn3DAtomCdftCondensedFukuiPlusMultiwfn3DAtomCdftCondensedFukuiZeroMultiwfn3DAtomCdftCondensedOrbitalWeightedFukuiDualMultiwfn3DAtomCdftCondensedOrbitalWeightedFukuiMinusMultiwfn3DAtomCdftCondensedOrbitalWeightedFukuiPlusMultiwfn3DAtomCdftCondensedOrbitalWeightedFukuiZero_Multiwfn3DAtomCdftCondensedFukui_Multiwfn3DAtomCdftCondensedOrbitalWeightedFukui
- bonafide.features.multiwfn_fuzzy_space
Multiwfn3DAtomFuzzySpaceAtomicElectronicSpatialExtentMultiwfn3DAtomFuzzySpaceAtomicValenceMultiwfn3DAtomFuzzySpaceAtomicValenceAlphaMultiwfn3DAtomFuzzySpaceAtomicValenceBetaMultiwfn3DAtomFuzzySpaceCondensedLinearResponseKernelMatrixElementMultiwfn3DAtomFuzzySpaceContributionToSystemDipoleMomentMultiwfn3DAtomFuzzySpaceContributionToSystemDipoleMomentNormMultiwfn3DAtomFuzzySpaceDipoleMomentMultiwfn3DAtomFuzzySpaceDipoleMomentNormMultiwfn3DAtomFuzzySpaceIntegrationDescriptorMultiwfn3DAtomFuzzySpaceIntegrationDescriptorAbsRelativeMultiwfn3DAtomFuzzySpaceIntegrationDescriptorRelativeMultiwfn3DAtomFuzzySpaceLocalizationIndexMultiwfn3DAtomFuzzySpaceLocalizationIndexAlphaMultiwfn3DAtomFuzzySpaceLocalizationIndexBetaMultiwfn3DAtomFuzzySpaceMonopoleMomentMultiwfn3DAtomFuzzySpaceOctopoleMomentMagnitudeMultiwfn3DAtomFuzzySpaceQuadrupoleMomentMagnitudeMultiwfn3DAtomFuzzySpaceTracelessQuadrupoleMomentTensorMagnitudeMultiwfn3DBondFuzzySpaceCondensedLinearResponseKernelMatrixElementMultiwfn3DBondFuzzySpaceOverlapIntegrationDescriptorMultiwfn3DBondFuzzySpaceOverlapIntegrationDescriptorNegativeMultiwfn3DBondFuzzySpaceOverlapIntegrationDescriptorPositive_Multiwfn3DFuzzySpace
- bonafide.features.multiwfn_hilbert_space
Multiwfn3DAtomHilbertSpaceContributionToSystemDipoleMomentMultiwfn3DAtomHilbertSpaceContributionToSystemDipoleMomentElectronsMultiwfn3DAtomHilbertSpaceContributionToSystemDipoleMomentElectronsNormMultiwfn3DAtomHilbertSpaceContributionToSystemDipoleMomentNormMultiwfn3DAtomHilbertSpaceContributionToSystemDipoleMomentNuclearChargeMultiwfn3DAtomHilbertSpaceContributionToSystemDipoleMomentNuclearChargeNormMultiwfn3DAtomHilbertSpaceDipoleMomentMultiwfn3DAtomHilbertSpaceDipoleMomentNormMultiwfn3DAtomHilbertSpaceLocalPopulationNumberMultiwfn3DBondHilbertSpaceContributionToSystemDipoleMomentMultiwfn3DBondHilbertSpaceContributionToSystemDipoleMomentNormMultiwfn3DBondHilbertSpaceDipoleMomentMultiwfn3DBondHilbertSpaceDipoleMomentNormMultiwfn3DBondHilbertSpaceOverlapPopulation_Multiwfn3DHilbertSpace
- bonafide.features.multiwfn_misc
- bonafide.features.multiwfn_orbital
Multiwfn3DAtomMoContributionOccupiedMullikenMultiwfn3DAtomMoContributionOccupiedMullikenAlphaMultiwfn3DAtomMoContributionOccupiedMullikenBetaMultiwfn3DAtomMoContributionOccupiedMullikenRosSchuitMultiwfn3DAtomMoContributionOccupiedMullikenRosSchuitAlphaMultiwfn3DAtomMoContributionOccupiedMullikenRosSchuitBetaMultiwfn3DAtomMoContributionOccupiedMullikenStoutPolitzerMultiwfn3DAtomMoContributionOccupiedMullikenStoutPolitzerAlphaMultiwfn3DAtomMoContributionOccupiedMullikenStoutPolitzerBetaMultiwfn3DAtomMoContributionUnoccupiedMullikenMultiwfn3DAtomMoContributionUnoccupiedMullikenAlphaMultiwfn3DAtomMoContributionUnoccupiedMullikenBetaMultiwfn3DAtomMoContributionUnoccupiedMullikenRosSchuitMultiwfn3DAtomMoContributionUnoccupiedMullikenRosSchuitAlphaMultiwfn3DAtomMoContributionUnoccupiedMullikenRosSchuitBetaMultiwfn3DAtomMoContributionUnoccupiedMullikenStoutPolitzerMultiwfn3DAtomMoContributionUnoccupiedMullikenStoutPolitzerAlphaMultiwfn3DAtomMoContributionUnoccupiedMullikenStoutPolitzerBeta_Multiwfn3DAtomMoContribution
- bonafide.features.multiwfn_partial_charge
Multiwfn3DAtomPartialChargeBeckeMultiwfn3DAtomPartialChargeChelpgMultiwfn3DAtomPartialChargeCm5Multiwfn3DAtomPartialChargeCm5Scaled1point2Multiwfn3DAtomPartialChargeCorrectedHirshfeldMultiwfn3DAtomPartialChargeEemMultiwfn3DAtomPartialChargeHirshfeldMultiwfn3DAtomPartialChargeLowdinMultiwfn3DAtomPartialChargeMerzKollmannMultiwfn3DAtomPartialChargeMullikenMultiwfn3DAtomPartialChargeMullikenBickelhauptMultiwfn3DAtomPartialChargeMullikenRosSchuitMultiwfn3DAtomPartialChargeMullikenStoutPolitzerMultiwfn3DAtomPartialChargeRespChelpgOneStageMultiwfn3DAtomPartialChargeRespChelpgTwoStageMultiwfn3DAtomPartialChargeRespMerzKollmannOneStageMultiwfn3DAtomPartialChargeRespMerzKollmannTwoStageMultiwfn3DAtomPartialChargeVdd
- bonafide.features.multiwfn_population
Multiwfn3DAtomPopulationLowdinMultiwfn3DAtomPopulationLowdinAlphaMultiwfn3DAtomPopulationLowdinBetaMultiwfn3DAtomPopulationLowdinDMultiwfn3DAtomPopulationLowdinDAlphaMultiwfn3DAtomPopulationLowdinDBetaMultiwfn3DAtomPopulationLowdinFMultiwfn3DAtomPopulationLowdinFAlphaMultiwfn3DAtomPopulationLowdinFBetaMultiwfn3DAtomPopulationLowdinGMultiwfn3DAtomPopulationLowdinGAlphaMultiwfn3DAtomPopulationLowdinGBetaMultiwfn3DAtomPopulationLowdinHMultiwfn3DAtomPopulationLowdinHAlphaMultiwfn3DAtomPopulationLowdinHBetaMultiwfn3DAtomPopulationLowdinPMultiwfn3DAtomPopulationLowdinPAlphaMultiwfn3DAtomPopulationLowdinPBetaMultiwfn3DAtomPopulationLowdinSMultiwfn3DAtomPopulationLowdinSAlphaMultiwfn3DAtomPopulationLowdinSBetaMultiwfn3DAtomPopulationMullikenMultiwfn3DAtomPopulationMullikenAlphaMultiwfn3DAtomPopulationMullikenBetaMultiwfn3DAtomPopulationMullikenBickelhauptMultiwfn3DAtomPopulationMullikenBickelhauptAlphaMultiwfn3DAtomPopulationMullikenBickelhauptBetaMultiwfn3DAtomPopulationMullikenDMultiwfn3DAtomPopulationMullikenDAlphaMultiwfn3DAtomPopulationMullikenDBetaMultiwfn3DAtomPopulationMullikenFMultiwfn3DAtomPopulationMullikenFAlphaMultiwfn3DAtomPopulationMullikenFBetaMultiwfn3DAtomPopulationMullikenGMultiwfn3DAtomPopulationMullikenGAlphaMultiwfn3DAtomPopulationMullikenGBetaMultiwfn3DAtomPopulationMullikenHMultiwfn3DAtomPopulationMullikenHAlphaMultiwfn3DAtomPopulationMullikenHBetaMultiwfn3DAtomPopulationMullikenPMultiwfn3DAtomPopulationMullikenPAlphaMultiwfn3DAtomPopulationMullikenPBetaMultiwfn3DAtomPopulationMullikenRosSchuitMultiwfn3DAtomPopulationMullikenRosSchuitAlphaMultiwfn3DAtomPopulationMullikenRosSchuitBetaMultiwfn3DAtomPopulationMullikenSMultiwfn3DAtomPopulationMullikenSAlphaMultiwfn3DAtomPopulationMullikenSBetaMultiwfn3DAtomPopulationMullikenStoutPolitzerMultiwfn3DAtomPopulationMullikenStoutPolitzerAlphaMultiwfn3DAtomPopulationMullikenStoutPolitzerBeta_LowdinAlphaBetaMixin_MullikenAlphaBetaMixin_MullikenBickelhauptAlphaBetaMixin_MullikenRosSchuitAlphaBetaMixin_MullikenStoutPolitzerAlphaBetaMixin
- bonafide.features.multiwfn_population_analysis
- bonafide.features.multiwfn_spin_population
Multiwfn3DAtomSpinPopulationLowdinMultiwfn3DAtomSpinPopulationLowdinDMultiwfn3DAtomSpinPopulationLowdinFMultiwfn3DAtomSpinPopulationLowdinGMultiwfn3DAtomSpinPopulationLowdinHMultiwfn3DAtomSpinPopulationLowdinPMultiwfn3DAtomSpinPopulationLowdinSMultiwfn3DAtomSpinPopulationMullikenMultiwfn3DAtomSpinPopulationMullikenBickelhauptMultiwfn3DAtomSpinPopulationMullikenDMultiwfn3DAtomSpinPopulationMullikenFMultiwfn3DAtomSpinPopulationMullikenGMultiwfn3DAtomSpinPopulationMullikenHMultiwfn3DAtomSpinPopulationMullikenPMultiwfn3DAtomSpinPopulationMullikenRosSchuitMultiwfn3DAtomSpinPopulationMullikenSMultiwfn3DAtomSpinPopulationMullikenStoutPolitzer_LowdinMixin_MullikenMixin
- bonafide.features.multiwfn_surface
Multiwfn3DAtomSurfaceAverageLocalIonizationEnergyMaxMultiwfn3DAtomSurfaceAverageLocalIonizationEnergyMeanMultiwfn3DAtomSurfaceAverageLocalIonizationEnergyMinMultiwfn3DAtomSurfaceElectronDelocalizationRangeFunctionMaxMultiwfn3DAtomSurfaceElectronDelocalizationRangeFunctionMeanMultiwfn3DAtomSurfaceElectronDelocalizationRangeFunctionMinMultiwfn3DAtomSurfaceElectronDensityMaxMultiwfn3DAtomSurfaceElectronDensityMeanMultiwfn3DAtomSurfaceElectronDensityMinMultiwfn3DAtomSurfaceElectrostaticPotentialBalanceOfChargesMultiwfn3DAtomSurfaceElectrostaticPotentialBalanceOfChargesTimesVarianceMultiwfn3DAtomSurfaceElectrostaticPotentialInternalChargeSeparationMultiwfn3DAtomSurfaceElectrostaticPotentialMaxMultiwfn3DAtomSurfaceElectrostaticPotentialMeanMultiwfn3DAtomSurfaceElectrostaticPotentialMinMultiwfn3DAtomSurfaceLocalElectronAffinityMaxMultiwfn3DAtomSurfaceLocalElectronAffinityMeanMultiwfn3DAtomSurfaceLocalElectronAffinityMinMultiwfn3DAtomSurfaceLocalElectronAttachmentEnergyMaxMultiwfn3DAtomSurfaceLocalElectronAttachmentEnergyMeanMultiwfn3DAtomSurfaceLocalElectronAttachmentEnergyMinMultiwfn3DAtomSurfaceOrbitalOverlapLengthFunctionMaxMultiwfn3DAtomSurfaceOrbitalOverlapLengthFunctionMeanMultiwfn3DAtomSurfaceOrbitalOverlapLengthFunctionMinMultiwfn3DAtomSurfaceSignSecondLargestEigenvalueElectronDensityHessianMaxMultiwfn3DAtomSurfaceSignSecondLargestEigenvalueElectronDensityHessianMeanMultiwfn3DAtomSurfaceSignSecondLargestEigenvalueElectronDensityHessianMin_Multiwfn3DAtomSurface
- bonafide.features.multiwfn_topology_atom
Multiwfn3DAtomTopologyAverageLocalIonizationEnergyMultiwfn3DAtomTopologyDeltaGHirshfeldMultiwfn3DAtomTopologyDeltaGPromolecularMultiwfn3DAtomTopologyElectronDensityMultiwfn3DAtomTopologyElectronDensityAlphaMultiwfn3DAtomTopologyElectronDensityBetaMultiwfn3DAtomTopologyElectronDensityEllipticityMultiwfn3DAtomTopologyElectronLocalizationFunctionMultiwfn3DAtomTopologyElectrostaticPotentialMultiwfn3DAtomTopologyElectrostaticPotentialElectronsMultiwfn3DAtomTopologyElectrostaticPotentialNuclearChargesMultiwfn3DAtomTopologyEnergyDensityMultiwfn3DAtomTopologyEtaIndexMultiwfn3DAtomTopologyGradientComponentsXYZMultiwfn3DAtomTopologyGradientNormMultiwfn3DAtomTopologyHamiltonianKineticEnergyMultiwfn3DAtomTopologyHessianDeterminantMultiwfn3DAtomTopologyHessianEigenvaluesMultiwfn3DAtomTopologyInteractionRegionIndicatorMultiwfn3DAtomTopologyLagrangianKineticEnergyMultiwfn3DAtomTopologyLaplacianComponentsXYZMultiwfn3DAtomTopologyLaplacianOfElectronDensityMultiwfn3DAtomTopologyLaplacianTotalMultiwfn3DAtomTopologyLocalInformationEntropyMultiwfn3DAtomTopologyLocalizedOrbitalLocatorMultiwfn3DAtomTopologyPotentialEnergyDensityMultiwfn3DAtomTopologyReducedDensityGradientMultiwfn3DAtomTopologyReducedDensityGradientPromolecularMultiwfn3DAtomTopologySignSecondLargestEigenvalueElectronDensityHessianMultiwfn3DAtomTopologySignSecondLargestEigenvalueElectronDensityHessianPromolecularMultiwfn3DAtomTopologySpinDensityMultiwfn3DAtomTopologyVdwPotential_Multiwfn3DAtomTopology
- bonafide.features.multiwfn_topology_bond
Multiwfn3DBondTopologyBcpAverageLocalIonizationEnergyMultiwfn3DBondTopologyBcpCoordinatesMultiwfn3DBondTopologyBcpDeltaGHirshfeldMultiwfn3DBondTopologyBcpDeltaGPromolecularMultiwfn3DBondTopologyBcpDistanceEndAtomMultiwfn3DBondTopologyBcpDistanceStartAtomMultiwfn3DBondTopologyBcpElectronDensityMultiwfn3DBondTopologyBcpElectronDensityAlphaMultiwfn3DBondTopologyBcpElectronDensityBetaMultiwfn3DBondTopologyBcpElectronDensityEllipticityMultiwfn3DBondTopologyBcpElectronLocalizationFunctionMultiwfn3DBondTopologyBcpElectrostaticPotentialMultiwfn3DBondTopologyBcpElectrostaticPotentialElectronsMultiwfn3DBondTopologyBcpElectrostaticPotentialNuclearChargesMultiwfn3DBondTopologyBcpEnergyDensityMultiwfn3DBondTopologyBcpEtaIndexMultiwfn3DBondTopologyBcpGradientComponentsXYZMultiwfn3DBondTopologyBcpGradientNormMultiwfn3DBondTopologyBcpHamiltonianKineticEnergyMultiwfn3DBondTopologyBcpHessianDeterminantMultiwfn3DBondTopologyBcpHessianEigenvaluesMultiwfn3DBondTopologyBcpInteractionRegionIndicatorMultiwfn3DBondTopologyBcpLagrangianKineticEnergyMultiwfn3DBondTopologyBcpLaplacianComponentsXYZMultiwfn3DBondTopologyBcpLaplacianOfElectronDensityMultiwfn3DBondTopologyBcpLaplacianTotalMultiwfn3DBondTopologyBcpLocalInformationEntropyMultiwfn3DBondTopologyBcpLocalizedOrbitalLocatorMultiwfn3DBondTopologyBcpPotentialEnergyDensityMultiwfn3DBondTopologyBcpReducedDensityGradientMultiwfn3DBondTopologyBcpReducedDensityGradientPromolecularMultiwfn3DBondTopologyBcpRelativeBondPositionMultiwfn3DBondTopologyBcpSignSecondLargestEigenvalueElectronDensityHessianMultiwfn3DBondTopologyBcpSignSecondLargestEigenvalueElectronDensityHessianPromolecularMultiwfn3DBondTopologyBcpSpinDensityMultiwfn3DBondTopologyBcpVdwPotentialMultiwfn3DBondTopologyCpIndexMultiwfn3DBondTopologyCpType_Multiwfn3DBondTopology
- bonafide.features.oxidation_state
- bonafide.features.qmdesc_
- bonafide.features.rdkit_atom
Rdkit2DAtomAtomMapNumberRdkit2DAtomAtomicNumberRdkit2DAtomChiralTagRdkit2DAtomDegreeRdkit2DAtomEstateRdkit2DAtomExplicitValenceRdkit2DAtomFormalChargeRdkit2DAtomGasteigerChargeRdkit2DAtomGasteigerHChargeRdkit2DAtomHybridizationRdkit2DAtomImplicitValenceRdkit2DAtomIsAromaticRdkit2DAtomIsotopeRdkit2DAtomLabuteAsaContributionRdkit2DAtomMassRdkit2DAtomNExplicitHRdkit2DAtomNImplicitHRdkit2DAtomNNeighborsRdkit2DAtomNRadicalElectronsRdkit2DAtomNeighboringAtomsIndicesRdkit2DAtomNeighboringAtomsMapNumbersRdkit2DAtomNeighboringBondsIndicesRdkit2DAtomNoImplicitRdkit2DAtomRingInfoRdkit2DAtomRingInfoAromaticCarbocycleRdkit2DAtomRingInfoAromaticHeterocycleRdkit2DAtomRingInfoNonaromaticCarbocycleRdkit2DAtomRingInfoNonaromaticHeterocycleRdkit2DAtomSymbolRdkit2DAtomTotalDegreeRdkit2DAtomTotalNHRdkit2DAtomTotalValenceRdkit2DAtomTpsaContributionRdkit2DAtomWildmanCrippenLogpContributionRdkit2DAtomWildmanCrippenMrContributionRdkit3DAtomCoordinates_Rdkit2DAtomRingInfo
- bonafide.features.rdkit_bond
Rdkit2DBondBeginAtomIndexRdkit2DBondBeginAtomMapNumberRdkit2DBondBondOrderRdkit2DBondBondTypeRdkit2DBondEndAtomIndexRdkit2DBondEndAtomMapNumberRdkit2DBondIsAromaticRdkit2DBondIsConjugatedRdkit2DBondNNeighborsRdkit2DBondNeighboringAtomsIndicesRdkit2DBondNeighboringAtomsMapNumbersRdkit2DBondNeighboringBondsIndicesRdkit2DBondRingInfoRdkit2DBondRingInfoAromaticCarbocycleRdkit2DBondRingInfoAromaticHeterocycleRdkit2DBondRingInfoNonaromaticCarbocycleRdkit2DBondRingInfoNonaromaticHeterocycleRdkit2DBondStereoRdkit2DBondValenceContributionBeginAtomRdkit2DBondValenceContributionEndAtomRdkit3DBondBondLengthRdkit3DBondCoordinatesBeginAtomRdkit3DBondCoordinatesCenterRdkit3DBondCoordinatesEndAtom_Rdkit2DBondRingInfo
- bonafide.features.rdkit_fingerprint
Rdkit2DAtomRootedCountFingerprintAtomPairRdkit2DAtomRootedCountFingerprintFeatureMorganRdkit2DAtomRootedCountFingerprintMorganRdkit2DAtomRootedCountFingerprintRdkitRdkit2DAtomRootedCountFingerprintTopologicalTorsionRdkit2DAtomRootedFingerprintAtomPairRdkit2DAtomRootedFingerprintFeatureMorganRdkit2DAtomRootedFingerprintMorganRdkit2DAtomRootedFingerprintRdkitRdkit2DAtomRootedFingerprintTopologicalTorsion
- bonafide.features.spiro_bridgehead
- bonafide.features.symmetric_sites
- bonafide.features.xtb_cdft
Xtb3DAtomCdftLocalElectrophilicityFmoXtb3DAtomCdftLocalElectrophilicityRedoxXtb3DAtomCdftLocalHardnessMinusFmoXtb3DAtomCdftLocalHardnessMinusRedoxXtb3DAtomCdftLocalHardnessPlusFmoXtb3DAtomCdftLocalHardnessPlusRedoxXtb3DAtomCdftLocalHardnessZeroFmoXtb3DAtomCdftLocalHardnessZeroRedoxXtb3DAtomCdftLocalHyperhardnessFmoXtb3DAtomCdftLocalHyperhardnessRedoxXtb3DAtomCdftLocalHypersoftnessFmoXtb3DAtomCdftLocalHypersoftnessRedoxXtb3DAtomCdftLocalNucleophilicityFmoXtb3DAtomCdftLocalNucleophilicityRedoxXtb3DAtomCdftLocalRelativeElectrophilicityXtb3DAtomCdftLocalRelativeNucleophilicityXtb3DAtomCdftLocalSoftnessMinusFmoXtb3DAtomCdftLocalSoftnessMinusRedoxXtb3DAtomCdftLocalSoftnessPlusFmoXtb3DAtomCdftLocalSoftnessPlusRedoxXtb3DAtomCdftLocalSoftnessZeroFmoXtb3DAtomCdftLocalSoftnessZeroRedox_Xtb3DAtomCdftLocal
- bonafide.features.xtb_fukui_misc
- bonafide.utils
- bonafide.utils.base_featurizer
- bonafide.utils.base_mixin
- bonafide.utils.base_single_point
- bonafide.utils.cdft_redox_mixin
- bonafide.utils.constants
- bonafide.utils.custom_featurizer_input_validation
- bonafide.utils.dependencies
- bonafide.utils.driver
- bonafide.utils.environment
- bonafide.utils.feature_factories
- bonafide.utils.feature_output
- bonafide.utils.global_properties
- bonafide.utils.helper_functions
- bonafide.utils.helper_functions_chemistry
- bonafide.utils.helper_functions_output
- bonafide.utils.input_validation
ValidateAlfabetValidateBonafideAutocorrelationValidateBonafideConstantValidateBonafideDistanceValidateBonafideFunctionalGroupValidateBonafideOxidationStateValidateBonafideSymmetryValidateDbstepValidateDscribeAcsfValidateDscribeCoulombMatrixValidateDscribeLmbtrValidateDscribeSoapValidateDummyValidateKallistoValidateMendeleevValidateMorfeusBuriedVolumeValidateMorfeusConeAndSolidAngleValidateMorfeusDispersionValidateMorfeusLocalForceValidateMorfeusPyramidalizationValidateMorfeusSasaValidateMultiwfnBondAnalysisValidateMultiwfnCdftValidateMultiwfnFuzzyValidateMultiwfnMiscValidateMultiwfnOrbitalValidateMultiwfnPopulationValidateMultiwfnRootDataValidateMultiwfnSurfaceValidateMultiwfnTopologyValidatePsi4ValidateRdkitFingerprintValidateXtb_StandardizeStrMixin_ValidateIterableIntOptionMixin_ValidateSpeciesMixinconfig_data_validator()
- bonafide.utils.io
- bonafide.utils.logging_format
- bonafide.utils.molecule_vault
- bonafide.utils.multiwfn_properties
- bonafide.utils.sp_psi4
- bonafide.utils.sp_xtb
- bonafide.utils.string_formatting
- bonafide.bonafide
AtomBondFeaturizerAtomBondFeaturizer.add_custom_featurizer()AtomBondFeaturizer.attach_electronic_structure()AtomBondFeaturizer.attach_energy()AtomBondFeaturizer.attach_smiles()AtomBondFeaturizer.calculate_electronic_structure()AtomBondFeaturizer.clear_atom_feature_cache()AtomBondFeaturizer.clear_bond_feature_cache()AtomBondFeaturizer.determine_bonds()AtomBondFeaturizer.featurize_atoms()AtomBondFeaturizer.featurize_bonds()AtomBondFeaturizer.list_atom_features()AtomBondFeaturizer.list_bond_features()AtomBondFeaturizer.print_options()AtomBondFeaturizer.read_input()AtomBondFeaturizer.return_atom_features()AtomBondFeaturizer.return_bond_features()AtomBondFeaturizer.set_charge()AtomBondFeaturizer.set_multiplicity()AtomBondFeaturizer.set_options()AtomBondFeaturizer.show_molecule()
- bonafide._bonafide
_AtomBondFeaturizer_AtomBondFeaturizer._atom_feature_indices_2D_AtomBondFeaturizer._atom_feature_indices_3D_AtomBondFeaturizer._attach_electronic_structure()_AtomBondFeaturizer._attach_energy()_AtomBondFeaturizer._attach_smiles()_AtomBondFeaturizer._bond_feature_indices_2D_AtomBondFeaturizer._bond_feature_indices_3D_AtomBondFeaturizer._calculate_electronic_structure()_AtomBondFeaturizer._check_config_dict()_AtomBondFeaturizer._clear_feature_cache()_AtomBondFeaturizer._determine_bonds()_AtomBondFeaturizer._feature_config_AtomBondFeaturizer._feature_info_AtomBondFeaturizer._feature_info_df_AtomBondFeaturizer._functional_groups_smarts_AtomBondFeaturizer._init_directory_AtomBondFeaturizer._init_logging()_AtomBondFeaturizer._keep_output_files_AtomBondFeaturizer._list_features()_AtomBondFeaturizer._load_config_file()_AtomBondFeaturizer._load_feature_info_file()_AtomBondFeaturizer._loc_AtomBondFeaturizer._namespace_AtomBondFeaturizer._output_directory_AtomBondFeaturizer._periodic_table_AtomBondFeaturizer._process_feature_info_dict()_AtomBondFeaturizer._return_features()_AtomBondFeaturizer._run_featurization()_AtomBondFeaturizer._set_feature()_AtomBondFeaturizer._set_options()_AtomBondFeaturizer._setup_output_directory()_AtomBondFeaturizer.add_custom_featurizer()_AtomBondFeaturizer.attach_electronic_structure()_AtomBondFeaturizer.attach_smiles()_AtomBondFeaturizer.calculate_electronic_structure()_AtomBondFeaturizer.determine_bonds()_AtomBondFeaturizer.featurize_atoms()_AtomBondFeaturizer.featurize_bonds()_AtomBondFeaturizer.list_atom_features()_AtomBondFeaturizer.list_bond_features()_AtomBondFeaturizer.mol_vault_AtomBondFeaturizer.print_options()_AtomBondFeaturizer.read_input()_AtomBondFeaturizer.return_atom_features()_AtomBondFeaturizer.return_bond_features()_AtomBondFeaturizer.set_charge()_AtomBondFeaturizer.set_multiplicity()_AtomBondFeaturizer.set_options()_AtomBondFeaturizer.show_molecule()
- bonafide._bonafide_utils
_AtomBondFeaturizerUtils_AtomBondFeaturizerUtils._atom_feature_indices_2D_AtomBondFeaturizerUtils._atom_feature_indices_3D_AtomBondFeaturizerUtils._bond_feature_indices_2D_AtomBondFeaturizerUtils._bond_feature_indices_3D_AtomBondFeaturizerUtils._check_atom_indices()_AtomBondFeaturizerUtils._check_bond_indices()_AtomBondFeaturizerUtils._check_feature_indices()_AtomBondFeaturizerUtils._check_is_2D()_AtomBondFeaturizerUtils._check_is_initialized()_AtomBondFeaturizerUtils._check_is_of_type()_AtomBondFeaturizerUtils._check_is_str_in_list()_AtomBondFeaturizerUtils._feature_config_AtomBondFeaturizerUtils._feature_info_AtomBondFeaturizerUtils._get_configs()_AtomBondFeaturizerUtils._loc_AtomBondFeaturizerUtils._namespace_AtomBondFeaturizerUtils._rearrange_feature_indices()_AtomBondFeaturizerUtils.dimensionality_AtomBondFeaturizerUtils.mol_vault
- bonafide.log_file_analysis
LogFileAnalyzerLogFileAnalyzer._get_time_stamp()LogFileAnalyzer._read_file()LogFileAnalyzer.check_string_in_last_line()LogFileAnalyzer.get_level_log_messages()LogFileAnalyzer.get_time_for_individual_features()LogFileAnalyzer.get_total_runtime()LogFileAnalyzer.get_total_time_for_atom_featurization()LogFileAnalyzer.get_total_time_for_bond_featurization()
- bonafide.features