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IAtomContainer org::openscience::cdk::interfaces::IAtomContainerSet::getAtomContainer ( int  number ) [inherited]

Returns the AtomContainer at position number in the container.

Parameters:
numberThe position of the AtomContainer to be returned.
Returns:
The AtomContainer at position number .

Implemented in org::openscience::cdk::AtomContainerSet, org::openscience::cdk::debug::DebugAtomContainerSet, and org::openscience::cdk::debug::DebugMoleculeSet.

Referenced by org::openscience::cdk::tools::GenerateFragments::addPathFragments(), org::openscience::cdk::layout::StructureDiagramGenerator::allPlaced(), org::openscience::cdk::layout::RingPlacer::allPlaced(), org::openscience::cdk::tools::AtomTypeTools::assignAtomTypePropertiesToAtom(), org::openscience::cdk::modeling::builder3d::ForceFieldConfigurator::assignAtomTyps(), org::openscience::cdk::charges::GasteigerPEPEPartialCharges::assignGasteigerPiPartialCharges(), org::openscience::cdk::charges::GasteigerPEPEPartialCharges::assignPiFactors(), org::openscience::cdk::qsar::descriptors::molecular::XLogPDescriptor::calculate(), org::openscience::cdk::qsar::descriptors::molecular::TPSADescriptor::calculate(), org::openscience::cdk::qsar::descriptors::molecular::AminoAcidCountDescriptor::calculate(), org::openscience::cdk::charges::StabilizationCharges::calculatePositive(), org::openscience::cdk::layout::RingPlacer::checkAndMarkPlaced(), org::openscience::cdk::tools::manipulator::ChemModelManipulator::createNewMolecule(), org::openscience::cdk::tools::GenerateFragments::generateMurckoFragments(), org::openscience::cdk::geometry::GeometryTools::get2DCenter(), org::openscience::cdk::fingerprint::MACCSFingerprinter::getFingerprint(), org::openscience::cdk::layout::TemplateHandler::getMappedSubstructures(), org::openscience::cdk::smiles::smarts::SMARTSQueryTool::initializeMolecule(), org::openscience::cdk::reaction::type::RadicalSiteRrGammaReaction::initiate(), org::openscience::cdk::reaction::type::RadicalSiteRrDeltaReaction::initiate(), org::openscience::cdk::reaction::type::RadicalSiteRrBetaReaction::initiate(), org::openscience::cdk::reaction::type::RadicalSiteRrAlphaReaction::initiate(), org::openscience::cdk::reaction::type::RadicalSiteHrGammaReaction::initiate(), org::openscience::cdk::reaction::type::RadicalSiteHrDeltaReaction::initiate(), org::openscience::cdk::reaction::type::RadicalSiteHrBetaReaction::initiate(), org::openscience::cdk::reaction::type::RadicalSiteHrAlphaReaction::initiate(), org::openscience::cdk::reaction::type::PiBondingMovementReaction::initiate(), org::openscience::cdk::tools::IonizationPotentialTool::initiateIonization(), org::openscience::cdk::layout::StructureDiagramGenerator::markRingAtoms(), org::openscience::cdk::ringsearch::RingPartitioner::partitionRings(), org::openscience::cdk::layout::RingPlacer::placeRingSubstituents(), org::openscience::cdk::smiles::DeduceBondSystemTool::removeExtraRings(), org::openscience::cdk::layout::StructureDiagramGenerator::resetUnplacedRings(), org::openscience::cdk::reaction::type::PiBondingMovementReaction::setActiveCenters(), and org::openscience::cdk::smiles::DeduceBondSystemTool::storeRingSystem().

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