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Chemical Data Processing Library C++ API - Version 1.1.1
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Chemical Data Processing Library C++ API - Version 1.1.1
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A convenience header including everything that is defined in namespace CDPL::Chem. More...
#include "CDPL/Chem/Entity3D.hpp"#include "CDPL/Chem/Entity3DContainer.hpp"#include "CDPL/Chem/AtomContainer.hpp"#include "CDPL/Chem/BondContainer.hpp"#include "CDPL/Chem/MolecularGraph.hpp"#include "CDPL/Chem/Molecule.hpp"#include "CDPL/Chem/Atom.hpp"#include "CDPL/Chem/Bond.hpp"#include "CDPL/Chem/Reaction.hpp"#include "CDPL/Chem/BasicReaction.hpp"#include "CDPL/Chem/BasicMolecule.hpp"#include "CDPL/Chem/BasicAtom.hpp"#include "CDPL/Chem/BasicBond.hpp"#include "CDPL/Chem/Fragment.hpp"#include "CDPL/Chem/ElectronSystem.hpp"#include "CDPL/Chem/AtomDictionary.hpp"#include "CDPL/Chem/FragmentList.hpp"#include "CDPL/Chem/ElectronSystemList.hpp"#include "CDPL/Chem/Entity3DMapping.hpp"#include "CDPL/Chem/AtomMapping.hpp"#include "CDPL/Chem/BondMapping.hpp"#include "CDPL/Chem/AtomBondMapping.hpp"#include "CDPL/Chem/StringDataBlock.hpp"#include "CDPL/Chem/MatchConstraintList.hpp"#include "CDPL/Chem/StereoDescriptor.hpp"#include "CDPL/Chem/MultiConfMoleculeInputProcessor.hpp"#include "CDPL/Chem/DefaultMultiConfMoleculeInputProcessor.hpp"#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"#include "CDPL/Chem/AtomPriorityFunction.hpp"#include "CDPL/Chem/AtomPredicate.hpp"#include "CDPL/Chem/BondPredicate.hpp"#include "CDPL/Chem/AtomCompareFunction.hpp"#include "CDPL/Chem/BondCompareFunction.hpp"#include "CDPL/Chem/MatchExpression.hpp"#include "CDPL/Chem/MatchExpressionList.hpp"#include "CDPL/Chem/ANDMatchExpressionList.hpp"#include "CDPL/Chem/ORMatchExpressionList.hpp"#include "CDPL/Chem/NOTMatchExpression.hpp"#include "CDPL/Chem/PropertyMatchExpression.hpp"#include "CDPL/Chem/AtomTypeMatchExpression.hpp"#include "CDPL/Chem/AtomEnvironmentMatchExpression.hpp"#include "CDPL/Chem/AtomConfigurationMatchExpression.hpp"#include "CDPL/Chem/AtomSSSRRingSizeMatchExpression.hpp"#include "CDPL/Chem/BondConfigurationMatchExpression.hpp"#include "CDPL/Chem/BondDirectionMatchExpression.hpp"#include "CDPL/Chem/BondSubstituentDirectionMatchExpression.hpp"#include "CDPL/Chem/BondReactionCenterStatusMatchExpression.hpp"#include "CDPL/Chem/MolecularGraphComponentGroupingMatchExpression.hpp"#include "CDPL/Chem/ReactionAtomMappingMatchExpression.hpp"#include "CDPL/Chem/ReactionComponentGroupingMatchExpression.hpp"#include "CDPL/Chem/Entity3DProperty.hpp"#include "CDPL/Chem/AtomProperty.hpp"#include "CDPL/Chem/BondProperty.hpp"#include "CDPL/Chem/MolecularGraphProperty.hpp"#include "CDPL/Chem/ReactionProperty.hpp"#include "CDPL/Chem/AtomPropertyDefault.hpp"#include "CDPL/Chem/BondPropertyDefault.hpp"#include "CDPL/Chem/MolecularGraphPropertyDefault.hpp"#include "CDPL/Chem/ReactionPropertyDefault.hpp"#include "CDPL/Chem/AtomPropertyFlag.hpp"#include "CDPL/Chem/BondPropertyFlag.hpp"#include "CDPL/Chem/ControlParameter.hpp"#include "CDPL/Chem/ControlParameterDefault.hpp"#include "CDPL/Chem/ControlParameterFunctions.hpp"#include "CDPL/Chem/AtomConfiguration.hpp"#include "CDPL/Chem/BondConfiguration.hpp"#include "CDPL/Chem/CIPDescriptor.hpp"#include "CDPL/Chem/MDLParity.hpp"#include "CDPL/Chem/BondStereoFlag.hpp"#include "CDPL/Chem/AtomType.hpp"#include "CDPL/Chem/SybylAtomType.hpp"#include "CDPL/Chem/MOL2MoleculeType.hpp"#include "CDPL/Chem/MOL2ChargeType.hpp"#include "CDPL/Chem/HybridizationState.hpp"#include "CDPL/Chem/ReactionCenterStatus.hpp"#include "CDPL/Chem/ReactionRole.hpp"#include "CDPL/Chem/BondDirection.hpp"#include "CDPL/Chem/RadicalType.hpp"#include "CDPL/Chem/INCHIReturnCode.hpp"#include "CDPL/Chem/MDLDataFormatVersion.hpp"#include "CDPL/Chem/DataFormat.hpp"#include "CDPL/Chem/TautomerizationType.hpp"#include "CDPL/Chem/AtomMatchConstraint.hpp"#include "CDPL/Chem/BondMatchConstraint.hpp"#include "CDPL/Chem/MolecularGraphMatchConstraint.hpp"#include "CDPL/Chem/ReactionMatchConstraint.hpp"#include "CDPL/Chem/INCHIMoleculeInputHandler.hpp"#include "CDPL/Chem/INCHIMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/JMEMoleculeInputHandler.hpp"#include "CDPL/Chem/JMEReactionInputHandler.hpp"#include "CDPL/Chem/JMEMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/JMEReactionOutputHandler.hpp"#include "CDPL/Chem/MOLMoleculeInputHandler.hpp"#include "CDPL/Chem/MOLMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/SDFMoleculeInputHandler.hpp"#include "CDPL/Chem/SDFMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/RXNReactionInputHandler.hpp"#include "CDPL/Chem/RXNReactionOutputHandler.hpp"#include "CDPL/Chem/RDFReactionInputHandler.hpp"#include "CDPL/Chem/RDFReactionOutputHandler.hpp"#include "CDPL/Chem/SMILESMoleculeInputHandler.hpp"#include "CDPL/Chem/SMILESReactionInputHandler.hpp"#include "CDPL/Chem/SMILESMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/SMILESReactionOutputHandler.hpp"#include "CDPL/Chem/SMARTSMoleculeInputHandler.hpp"#include "CDPL/Chem/SMARTSReactionInputHandler.hpp"#include "CDPL/Chem/SMARTSMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/SMARTSReactionOutputHandler.hpp"#include "CDPL/Chem/CDFMoleculeInputHandler.hpp"#include "CDPL/Chem/CDFMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/CDFReactionInputHandler.hpp"#include "CDPL/Chem/CDFReactionOutputHandler.hpp"#include "CDPL/Chem/MOL2MoleculeInputHandler.hpp"#include "CDPL/Chem/MOL2MolecularGraphOutputHandler.hpp"#include "CDPL/Chem/XYZMoleculeInputHandler.hpp"#include "CDPL/Chem/XYZMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/SDFGZMoleculeInputHandler.hpp"#include "CDPL/Chem/SDFGZMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/SDFBZ2MoleculeInputHandler.hpp"#include "CDPL/Chem/SDFBZ2MolecularGraphOutputHandler.hpp"#include "CDPL/Chem/SMILESGZMoleculeInputHandler.hpp"#include "CDPL/Chem/SMILESGZReactionInputHandler.hpp"#include "CDPL/Chem/SMILESGZMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/SMILESGZReactionOutputHandler.hpp"#include "CDPL/Chem/SMILESBZ2MoleculeInputHandler.hpp"#include "CDPL/Chem/SMILESBZ2ReactionInputHandler.hpp"#include "CDPL/Chem/SMILESBZ2MolecularGraphOutputHandler.hpp"#include "CDPL/Chem/SMILESBZ2ReactionOutputHandler.hpp"#include "CDPL/Chem/RDFGZReactionInputHandler.hpp"#include "CDPL/Chem/RDFGZReactionOutputHandler.hpp"#include "CDPL/Chem/RDFBZ2ReactionInputHandler.hpp"#include "CDPL/Chem/RDFBZ2ReactionOutputHandler.hpp"#include "CDPL/Chem/CDFGZMoleculeInputHandler.hpp"#include "CDPL/Chem/CDFGZMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/CDFBZ2MoleculeInputHandler.hpp"#include "CDPL/Chem/CDFBZ2MolecularGraphOutputHandler.hpp"#include "CDPL/Chem/CDFGZReactionInputHandler.hpp"#include "CDPL/Chem/CDFGZReactionOutputHandler.hpp"#include "CDPL/Chem/CDFBZ2ReactionInputHandler.hpp"#include "CDPL/Chem/CDFBZ2ReactionOutputHandler.hpp"#include "CDPL/Chem/MOL2GZMoleculeInputHandler.hpp"#include "CDPL/Chem/MOL2GZMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/MOL2BZ2MoleculeInputHandler.hpp"#include "CDPL/Chem/MOL2BZ2MolecularGraphOutputHandler.hpp"#include "CDPL/Chem/XYZGZMoleculeInputHandler.hpp"#include "CDPL/Chem/XYZGZMolecularGraphOutputHandler.hpp"#include "CDPL/Chem/XYZBZ2MoleculeInputHandler.hpp"#include "CDPL/Chem/XYZBZ2MolecularGraphOutputHandler.hpp"#include "CDPL/Chem/SDFGZMoleculeReader.hpp"#include "CDPL/Chem/SDFGZMolecularGraphWriter.hpp"#include "CDPL/Chem/SDFBZ2MoleculeReader.hpp"#include "CDPL/Chem/SDFBZ2MolecularGraphWriter.hpp"#include "CDPL/Chem/RDFGZReactionReader.hpp"#include "CDPL/Chem/RDFGZReactionWriter.hpp"#include "CDPL/Chem/RDFBZ2ReactionReader.hpp"#include "CDPL/Chem/RDFBZ2ReactionWriter.hpp"#include "CDPL/Chem/SMILESGZMoleculeReader.hpp"#include "CDPL/Chem/SMILESGZMolecularGraphWriter.hpp"#include "CDPL/Chem/SMILESBZ2MoleculeReader.hpp"#include "CDPL/Chem/SMILESBZ2MolecularGraphWriter.hpp"#include "CDPL/Chem/SMILESGZReactionReader.hpp"#include "CDPL/Chem/SMILESGZReactionWriter.hpp"#include "CDPL/Chem/SMILESBZ2ReactionReader.hpp"#include "CDPL/Chem/SMILESBZ2ReactionWriter.hpp"#include "CDPL/Chem/CDFGZMoleculeReader.hpp"#include "CDPL/Chem/CDFGZMolecularGraphWriter.hpp"#include "CDPL/Chem/CDFBZ2MoleculeReader.hpp"#include "CDPL/Chem/CDFBZ2MolecularGraphWriter.hpp"#include "CDPL/Chem/CDFGZReactionReader.hpp"#include "CDPL/Chem/CDFGZReactionWriter.hpp"#include "CDPL/Chem/CDFBZ2ReactionReader.hpp"#include "CDPL/Chem/CDFBZ2ReactionWriter.hpp"#include "CDPL/Chem/MOL2GZMoleculeReader.hpp"#include "CDPL/Chem/MOL2GZMolecularGraphWriter.hpp"#include "CDPL/Chem/MOL2BZ2MoleculeReader.hpp"#include "CDPL/Chem/MOL2BZ2MolecularGraphWriter.hpp"#include "CDPL/Chem/XYZGZMoleculeReader.hpp"#include "CDPL/Chem/XYZGZMolecularGraphWriter.hpp"#include "CDPL/Chem/XYZBZ2MoleculeReader.hpp"#include "CDPL/Chem/XYZBZ2MolecularGraphWriter.hpp"#include "CDPL/Chem/JMEMoleculeReader.hpp"#include "CDPL/Chem/JMEReactionReader.hpp"#include "CDPL/Chem/JMEMolecularGraphWriter.hpp"#include "CDPL/Chem/JMEReactionWriter.hpp"#include "CDPL/Chem/SMILESMoleculeReader.hpp"#include "CDPL/Chem/SMILESReactionReader.hpp"#include "CDPL/Chem/SMILESMolecularGraphWriter.hpp"#include "CDPL/Chem/SMILESReactionWriter.hpp"#include "CDPL/Chem/SMARTSMoleculeReader.hpp"#include "CDPL/Chem/SMARTSReactionReader.hpp"#include "CDPL/Chem/SMARTSMolecularGraphWriter.hpp"#include "CDPL/Chem/SMARTSReactionWriter.hpp"#include "CDPL/Chem/MOLMoleculeReader.hpp"#include "CDPL/Chem/MOLMolecularGraphWriter.hpp"#include "CDPL/Chem/SDFMoleculeReader.hpp"#include "CDPL/Chem/SDFMolecularGraphWriter.hpp"#include "CDPL/Chem/RXNReactionReader.hpp"#include "CDPL/Chem/RXNReactionWriter.hpp"#include "CDPL/Chem/RDFReactionReader.hpp"#include "CDPL/Chem/RDFReactionWriter.hpp"#include "CDPL/Chem/INCHIMoleculeReader.hpp"#include "CDPL/Chem/INCHIMolecularGraphWriter.hpp"#include "CDPL/Chem/CDFMoleculeReader.hpp"#include "CDPL/Chem/CDFMolecularGraphWriter.hpp"#include "CDPL/Chem/CDFReactionReader.hpp"#include "CDPL/Chem/CDFReactionWriter.hpp"#include "CDPL/Chem/MOL2MoleculeReader.hpp"#include "CDPL/Chem/MOL2MolecularGraphWriter.hpp"#include "CDPL/Chem/XYZMoleculeReader.hpp"#include "CDPL/Chem/XYZMolecularGraphWriter.hpp"#include "CDPL/Chem/MoleculeReader.hpp"#include "CDPL/Chem/MolecularGraphWriter.hpp"#include "CDPL/Chem/ReactionReader.hpp"#include "CDPL/Chem/ReactionWriter.hpp"#include "CDPL/Chem/CompleteRingSet.hpp"#include "CDPL/Chem/AromaticRingSet.hpp"#include "CDPL/Chem/AromaticSSSRSubset.hpp"#include "CDPL/Chem/SmallestSetOfSmallestRings.hpp"#include "CDPL/Chem/AromaticSubstructure.hpp"#include "CDPL/Chem/CyclicSubstructure.hpp"#include "CDPL/Chem/ConnectedSubstructureSet.hpp"#include "CDPL/Chem/ComponentSet.hpp"#include "CDPL/Chem/PiElectronSystemList.hpp"#include "CDPL/Chem/SubstructureSearch.hpp"#include "CDPL/Chem/ReactionSubstructureSearch.hpp"#include "CDPL/Chem/CommonConnectedSubstructureSearch.hpp"#include "CDPL/Chem/MaxCommonAtomSubstructureSearch.hpp"#include "CDPL/Chem/MaxCommonBondSubstructureSearch.hpp"#include "CDPL/Chem/AutomorphismGroupSearch.hpp"#include "CDPL/Chem/Reactor.hpp"#include "CDPL/Chem/MorganNumberingCalculator.hpp"#include "CDPL/Chem/CIPPriorityCalculator.hpp"#include "CDPL/Chem/CIPConfigurationLabeler.hpp"#include "CDPL/Chem/CanonicalNumberingCalculator.hpp"#include "CDPL/Chem/HashCodeCalculator.hpp"#include "CDPL/Chem/Atom2DCoordinatesCalculator.hpp"#include "CDPL/Chem/Hydrogen3DCoordinatesCalculator.hpp"#include "CDPL/Chem/BondStereoFlagCalculator.hpp"#include "CDPL/Chem/BondOrderCalculator.hpp"#include "CDPL/Chem/KekuleStructureCalculator.hpp"#include "CDPL/Chem/SymmetryClassCalculator.hpp"#include "CDPL/Chem/SurfaceAtomExtractor.hpp"#include "CDPL/Chem/PatternAtomTyper.hpp"#include "CDPL/Chem/SubstructureHistogramCalculator.hpp"#include "CDPL/Chem/TautomerScore.hpp"#include "CDPL/Chem/TautomerGenerator.hpp"#include "CDPL/Chem/DefaultTautomerGenerator.hpp"#include "CDPL/Chem/TautomerizationRule.hpp"#include "CDPL/Chem/PatternBasedTautomerizationRule.hpp"#include "CDPL/Chem/KetoEnolTautomerization.hpp"#include "CDPL/Chem/ImineEnamineTautomerization.hpp"#include "CDPL/Chem/NitrosoOximeTautomerization.hpp"#include "CDPL/Chem/AmideImidicAcidTautomerization.hpp"#include "CDPL/Chem/LactamLactimTautomerization.hpp"#include "CDPL/Chem/KeteneYnolTautomerization.hpp"#include "CDPL/Chem/NitroAciTautomerization.hpp"#include "CDPL/Chem/PhosphinicAcidTautomerization.hpp"#include "CDPL/Chem/SulfenicAcidTautomerization.hpp"#include "CDPL/Chem/GenericHydrogen13ShiftTautomerization.hpp"#include "CDPL/Chem/GenericHydrogen15ShiftTautomerization.hpp"#include "CDPL/Chem/ResonanceStructureGenerator.hpp"#include "CDPL/Chem/StereoisomerGenerator.hpp"#include "CDPL/Chem/ChEMBLStandardizer.hpp"#include "CDPL/Chem/ProtonationStateStandardizer.hpp"#include "CDPL/Chem/FragmentGenerator.hpp"#include "CDPL/Chem/RECAPRuleID.hpp"#include "CDPL/Chem/RECAPAtomLabel.hpp"#include "CDPL/Chem/RECAPFragmentGenerator.hpp"#include "CDPL/Chem/BRICSRuleID.hpp"#include "CDPL/Chem/BRICSAtomLabel.hpp"#include "CDPL/Chem/BRICSFragmentGenerator.hpp"#include "CDPL/Chem/BemisMurckoAnalyzer.hpp"#include "CDPL/Chem/TopologicalEntityAlignment.hpp"#include "CDPL/Chem/SpatialEntityAlignment.hpp"#include "CDPL/Chem/Atom3DCoordinatesFunctor.hpp"#include "CDPL/Chem/AtomConformer3DCoordinatesFunctor.hpp"#include "CDPL/Chem/AtomArray3DCoordinatesFunctor.hpp"#include "CDPL/Chem/UtilityFunctions.hpp"#include "CDPL/Chem/AtomContainerFunctions.hpp"#include "CDPL/Chem/Entity3DContainerFunctions.hpp"#include "CDPL/Chem/AtomFunctions.hpp"#include "CDPL/Chem/BondFunctions.hpp"#include "CDPL/Chem/MolecularGraphFunctions.hpp"#include "CDPL/Chem/MoleculeFunctions.hpp"#include "CDPL/Chem/FragmentFunctions.hpp"#include "CDPL/Chem/ReactionFunctions.hpp"Go to the source code of this file.
A convenience header including everything that is defined in namespace CDPL::Chem.
1.8.20