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int org::openscience::cdk::interfaces::IAtomType::getFormalCharge (  )  [inherited]

Returns the formal charge of this atom.

Returns:
the formal charge of this atom
See also:
setFormalCharge

Implemented in org::openscience::cdk::AtomType, org::openscience::cdk::debug::DebugAtom, org::openscience::cdk::debug::DebugAtomType, and org::openscience::cdk::debug::DebugPseudoAtom.

Referenced by org::openscience::cdk::charges::GasteigerPEPEPartialCharges::assignGasteigerPiPartialCharges(), org::openscience::cdk::charges::GasteigerMarsiliPartialCharges::assignGasteigerSigmaMarsiliFactors(), org::openscience::cdk::qsar::descriptors::molecular::LargestPiSystemDescriptor::breadthFirstSearch(), org::openscience::cdk::qsar::descriptors::molecular::XLogPDescriptor::calculate(), org::openscience::cdk::qsar::descriptors::molecular::TPSADescriptor::calculate(), org::openscience::cdk::qsar::descriptors::molecular::HBondDonorCountDescriptor::calculate(), org::openscience::cdk::qsar::descriptors::molecular::HBondAcceptorCountDescriptor::calculate(), org::openscience::cdk::qsar::descriptors::bond::ResonancePositiveChargeDescriptor::calculate(), org::openscience::cdk::qsar::descriptors::atomic::AtomHybridizationVSEPRDescriptor::calculate(), org::openscience::cdk::tools::SaturationChecker::calculateNumberOfImplicitHydrogens(), org::openscience::cdk::graph::invariant::ConjugatedPiSystemsDetector::checkAtom(), org::openscience::cdk::tools::manipulator::AtomTypeManipulator::configure(), org::openscience::cdk::tools::ValencyHybridChecker::couldMatchAtomType(), org::openscience::cdk::tools::ValencyChecker::couldMatchAtomType(), org::openscience::cdk::tools::SmilesValencyChecker::couldMatchAtomType(), org::openscience::cdk::graph::invariant::CanonicalLabeler::createInvarLabel(), org::openscience::cdk::atomtype::HybridizationMatcher::findMatchingAtomType(), org::openscience::cdk::atomtype::EStateAtomTypeMatcher::findMatchingAtomType(), org::openscience::cdk::smiles::SmilesGenerator::generateChargeString(), org::openscience::cdk::inchi::InChIGenerator::generateInchiFromCDKAtomContainer(), org::openscience::cdk::qsar::descriptors::molecular::XLogPDescriptor::getDoubleBondedOxygenCount(), org::openscience::cdk::qsar::descriptors::molecular::XLogPDescriptor::getDoubleBondedSulfurCount(), org::openscience::cdk::charges::GasteigerPEPEPartialCharges::getHyperconjugationInteractions(), org::openscience::cdk::charges::GasteigerPEPEPartialCharges::getTopologicalFactors(), org::openscience::cdk::tools::manipulator::AtomContainerManipulator::getTotalNegativeFormalCharge(), org::openscience::cdk::tools::manipulator::AtomContainerManipulator::getTotalPositiveFormalCharge(), org::openscience::cdk::reaction::type::RearrangementRadical3Reaction::initiate(), org::openscience::cdk::reaction::type::RearrangementRadical2Reaction::initiate(), org::openscience::cdk::reaction::type::RearrangementCation3Reaction::initiate(), org::openscience::cdk::reaction::type::RearrangementCation2Reaction::initiate(), org::openscience::cdk::reaction::type::RearrangementCation1Reaction::initiate(), org::openscience::cdk::reaction::type::RearrangementAnion3Reaction::initiate(), org::openscience::cdk::reaction::type::RearrangementAnion2Reaction::initiate(), org::openscience::cdk::reaction::type::RearrangementAnion1Reaction::initiate(), org::openscience::cdk::reaction::type::RadicalSiteInitiationReaction::initiate(), org::openscience::cdk::reaction::type::HyperconjugationReaction::initiate(), org::openscience::cdk::reaction::type::HydrogenRearrangementGammaReaction::initiate(), org::openscience::cdk::reaction::type::HydrogenRearrangementDeltaReaction::initiate(), org::openscience::cdk::reaction::type::DisplacementChargeFromDonorReaction::initiate(), org::openscience::cdk::reaction::type::DisplacementChargeFromAcceptorReaction::initiate(), org::openscience::cdk::reaction::type::CleavageBondReaction::initiate(), org::openscience::cdk::reaction::type::CleavageBondMultiReaction::initiate(), org::openscience::cdk::reaction::type::CarbonylEliminationReaction::initiate(), org::openscience::cdk::reaction::type::BreakingBondReaction::initiate(), org::openscience::cdk::aromaticity::AromaticityCalculator::isAromatic(), org::openscience::cdk::isomorphism::matchers::SymbolChargeIDQueryAtom::matches(), org::openscience::cdk::isomorphism::matchers::SymbolAndChargeQueryAtom::matches(), org::openscience::cdk::isomorphism::matchers::smarts::HydrogenAtom::matches(), org::openscience::cdk::isomorphism::matchers::smarts::FormalChargeAtom::matches(), org::openscience::cdk::renderer::AbstractRenderer2D::paintAtomSymbol(), org::openscience::cdk::reaction::type::RearrangementRadical3Reaction::setActiveCenters(), org::openscience::cdk::reaction::type::RearrangementRadical2Reaction::setActiveCenters(), org::openscience::cdk::reaction::type::RearrangementCation3Reaction::setActiveCenters(), org::openscience::cdk::reaction::type::RearrangementCation2Reaction::setActiveCenters(), org::openscience::cdk::reaction::type::RearrangementCation1Reaction::setActiveCenters(), org::openscience::cdk::reaction::type::RearrangementAnion3Reaction::setActiveCenters(), org::openscience::cdk::reaction::type::RearrangementAnion2Reaction::setActiveCenters(), org::openscience::cdk::reaction::type::RearrangementAnion1Reaction::setActiveCenters(), org::openscience::cdk::reaction::type::RadicalSiteInitiationReaction::setActiveCenters(), org::openscience::cdk::reaction::type::HyperconjugationReaction::setActiveCenters(), org::openscience::cdk::reaction::type::HydrogenRearrangementGammaReaction::setActiveCenters(), org::openscience::cdk::reaction::type::HydrogenRearrangementDeltaReaction::setActiveCenters(), org::openscience::cdk::reaction::type::DisplacementChargeFromAcceptorReaction::setActiveCenters(), org::openscience::cdk::reaction::type::CleavageBondReaction::setActiveCenters(), org::openscience::cdk::reaction::type::CleavageBondMultiReaction::setActiveCenters(), org::openscience::cdk::reaction::type::CarbonylEliminationReaction::setActiveCenters(), org::openscience::cdk::reaction::type::BreakingBondReaction::setActiveCenters(), and org::openscience::cdk::io::MDLWriter::writeMolecule().


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