Chemical Data Processing Library C++ API - Version 1.1.1
Chem.hpp
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1 /*
2  * Chem.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_CHEM_HPP
30 #define CDPL_CHEM_HPP
31 
32 #include "CDPL/Chem/Entity3D.hpp"
37 #include "CDPL/Chem/Molecule.hpp"
38 #include "CDPL/Chem/Atom.hpp"
39 #include "CDPL/Chem/Bond.hpp"
40 #include "CDPL/Chem/Reaction.hpp"
43 #include "CDPL/Chem/BasicAtom.hpp"
44 #include "CDPL/Chem/BasicBond.hpp"
45 #include "CDPL/Chem/Fragment.hpp"
99 #include "CDPL/Chem/MDLParity.hpp"
101 #include "CDPL/Chem/AtomType.hpp"
109 #include "CDPL/Chem/RadicalType.hpp"
112 #include "CDPL/Chem/DataFormat.hpp"
261 #include "CDPL/Chem/Reactor.hpp"
297 #include "CDPL/Chem/RECAPRuleID.hpp"
300 #include "CDPL/Chem/BRICSRuleID.hpp"
318 
319 #endif // CDPL_CHEM_HPP
SDFGZMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::SDFGZMoleculeInputHandler.
JMEReactionInputHandler.hpp
Definition of the class CDPL::Chem::JMEReactionInputHandler.
INCHIReturnCode.hpp
Definition of constants in namespace CDPL::Chem::INCHIReturnCode.
ElectronSystem.hpp
Definition of the class CDPL::Chem::ElectronSystem.
Molecule.hpp
Definition of the class CDPL::Chem::Molecule.
SDFGZMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::SDFGZMolecularGraphWriter.
SMARTSReactionInputHandler.hpp
Definition of the class CDPL::Chem::SMARTSReactionInputHandler.
SMILESGZReactionReader.hpp
Definition of the class CDPL::Chem::SMILESGZReactionReader.
BondStereoFlag.hpp
Definition of constants in namespace CDPL::Chem::BondStereoFlag.
MolecularGraphWriter.hpp
Definition of the class CDPL::Chem::MolecularGraphWriter.
AtomType.hpp
Definition of constants in namespace CDPL::Chem::AtomType.
PiElectronSystemList.hpp
Definition of the class CDPL::Chem::PiElectronSystemList.
BondStereoFlagCalculator.hpp
Definition of the class CDPL::Chem::BondStereoFlagCalculator.
SDFBZ2MoleculeReader.hpp
Definition of the class CDPL::Chem::SDFBZ2MoleculeReader.
ReactionRole.hpp
Definition of constants in namespace CDPL::Chem::ReactionRole.
StereoisomerGenerator.hpp
Definition of the class CDPL::Chem::StereoisomerGenerator.
TautomerizationRule.hpp
Definition of the class CDPL::Chem::TautomerizationRule.
ReactionReader.hpp
Definition of the class CDPL::Chem::ReactionReader.
SMILESGZReactionInputHandler.hpp
Definition of the class CDPL::Chem::SMILESGZReactionInputHandler.
FragmentFunctions.hpp
Declaration of functions that operate on Chem::Fragment instances.
ReactionPropertyDefault.hpp
Definition of constants in namespace CDPL::Chem::ReactionPropertyDefault.
ReactionFunctions.hpp
Declaration of functions that operate on Chem::Reaction instances.
Entity3DMapping.hpp
Definition of the type CDPL::Chem::Entity3DMapping.
CDFBZ2MoleculeInputHandler.hpp
Definition of the class CDPL::Chem::CDFBZ2MoleculeInputHandler.
TautomerScore.hpp
Definition of the class CDPL::Chem::TautomerScore.
ChEMBLStandardizer.hpp
Definition of the class CDPL::Chem::ChEMBLStandardizer.
MorganNumberingCalculator.hpp
Definition of the class CDPL::Chem::MorganNumberingCalculator.
AtomMatchConstraint.hpp
Definition of constants in namespace CDPL::Chem::AtomMatchConstraint.
CDFGZReactionInputHandler.hpp
Definition of the class CDPL::Chem::CDFGZReactionInputHandler.
BondConfiguration.hpp
Definition of constants in namespace CDPL::Chem::BondConfiguration.
MOLMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::MOLMolecularGraphOutputHandler.
ReactionCenterStatus.hpp
Definition of constants in namespace CDPL::Chem::ReactionCenterStatus.
MOLMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::MOLMoleculeInputHandler.
XYZGZMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::XYZGZMoleculeInputHandler.
CDFMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::CDFMolecularGraphOutputHandler.
MoleculeReader.hpp
Definition of the class CDPL::Chem::MoleculeReader.
CDFGZReactionWriter.hpp
Definition of the class CDPL::Chem::CDFGZReactionWriter.
SMILESBZ2MoleculeReader.hpp
Definition of the class CDPL::Chem::SMILESBZ2MoleculeReader.
ResonanceStructureGenerator.hpp
Definition of the class CDPL::Chem::ResonanceStructureGenerator.
ControlParameterFunctions.hpp
Declaration of convenience functions for control-parameter handling.
BondOrderCalculator.hpp
Definition of the class CDPL::Chem::BondOrderCalculator.
DataFormat.hpp
Provides the contents of namespace CDPL::Chem::DataFormat.
RECAPFragmentGenerator.hpp
Definition of the class CDPL::Chem::RECAPFragmentGenerator.
RDFReactionInputHandler.hpp
Definition of the class CDPL::Chem::RDFReactionInputHandler.
BasicReaction.hpp
Definition of the class CDPL::Chem::BasicReaction.
AtomCompareFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom compare functions.
AtomConfiguration.hpp
Definition of constants in namespace CDPL::Chem::AtomConfiguration.
BemisMurckoAnalyzer.hpp
Definition of the class CDPL::Chem::BemisMurckoAnalyzer.
JMEMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::JMEMoleculeInputHandler.
MolecularGraphFunctions.hpp
Declaration of functions that operate on Chem::MolecularGraph instances.
NitroAciTautomerization.hpp
Definition of the class CDPL::Chem::NitroAciTautomerization.
SDFBZ2MoleculeInputHandler.hpp
Definition of the class CDPL::Chem::SDFBZ2MoleculeInputHandler.
SulfenicAcidTautomerization.hpp
Definition of the class CDPL::Chem::SulfenicAcidTautomerization.
CDFGZMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::CDFGZMoleculeInputHandler.
CIPPriorityCalculator.hpp
Definition of the class CDPL::Chem::CIPPriorityCalculator.
SMARTSReactionReader.hpp
Definition of the class CDPL::Chem::SMARTSReactionReader.
SMARTSMoleculeReader.hpp
Definition of the class CDPL::Chem::SMARTSMoleculeReader.
HashCodeCalculator.hpp
Definition of the class CDPL::Chem::HashCodeCalculator.
CDFGZMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::CDFGZMolecularGraphWriter.
JMEReactionWriter.hpp
Definition of the class CDPL::Chem::JMEReactionWriter.
RXNReactionReader.hpp
Definition of the class CDPL::Chem::RXNReactionReader.
BRICSRuleID.hpp
Definition of constants in namespace CDPL::Chem::BRICSRuleID.
ImineEnamineTautomerization.hpp
Definition of the class CDPL::Chem::ImineEnamineTautomerization.
MOL2MolecularGraphWriter.hpp
Definition of the class CDPL::Chem::MOL2MolecularGraphWriter.
AtomDictionary.hpp
Definition of the class CDPL::Chem::AtomDictionary.
CDFReactionOutputHandler.hpp
Definition of the class CDPL::Chem::CDFReactionOutputHandler.
SybylAtomType.hpp
Definition of constants in namespace CDPL::Chem::SybylAtomType.
Hydrogen3DCoordinatesCalculator.hpp
Definition of the class CDPL::Chem::Hydrogen3DCoordinatesCalculator.
AtomContainerFunctions.hpp
Declaration of functions that operate on Chem::AtomContainer instances.
SymmetryClassCalculator.hpp
Definition of the class CDPL::Chem::SymmetryClassCalculator.
MaxCommonAtomSubstructureSearch.hpp
Definition of the class CDPL::Chem::MaxCommonAtomSubstructureSearch.
ReactionSubstructureSearch.hpp
Definition of the class CDPL::Chem::ReactionSubstructureSearch.
BondContainer.hpp
Definition of the class CDPL::Chem::BondContainer.
BRICSAtomLabel.hpp
Definition of constants in namespace CDPL::Chem::BRICSAtomLabel.
MolecularGraphMatchConstraint.hpp
Definition of constants in namespace CDPL::Chem::MolecularGraphMatchConstraint.
AtomSSSRRingSizeMatchExpression.hpp
Definition of the class CDPL::Chem::AtomSSSRRingSizeMatchExpression.
MOL2ChargeType.hpp
Definition of constants in namespace CDPL::Chem::MOL2ChargeType.
SMARTSReactionOutputHandler.hpp
Definition of the class CDPL::Chem::SMARTSReactionOutputHandler.
CDFMoleculeReader.hpp
Definition of the class CDPL::Chem::CDFMoleculeReader.
RDFBZ2ReactionReader.hpp
Definition of the class CDPL::Chem::RDFBZ2ReactionReader.
XYZGZMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::XYZGZMolecularGraphOutputHandler.
SubstructureHistogramCalculator.hpp
Definition of the class CDPL::Chem::SubstructureHistogramCalculator.
ReactionMatchConstraint.hpp
Definition of constants in namespace CDPL::Chem::ReactionMatchConstraint.
BondPropertyDefault.hpp
Definition of constants in namespace CDPL::Chem::BondPropertyDefault.
AtomFunctions.hpp
Declaration of functions that operate on Chem::Atom instances.
MDLParity.hpp
Definition of constants in namespace CDPL::Chem::MDLParity.
CDFGZMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::CDFGZMolecularGraphOutputHandler.
BondCompareFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Bond compare functions.
ControlParameterDefault.hpp
Definition of constants in namespace CDPL::Chem::ControlParameterDefault.
PatternBasedTautomerizationRule.hpp
Definition of the class CDPL::Chem::PatternBasedTautomerizationRule.
ORMatchExpressionList.hpp
Definition of the class CDPL::Chem::ORMatchExpressionList.
BondDirectionMatchExpression.hpp
Definition of the class CDPL::Chem::BondDirectionMatchExpression.
SMILESMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::SMILESMolecularGraphOutputHandler.
XYZGZMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::XYZGZMolecularGraphWriter.
RDFBZ2ReactionInputHandler.hpp
Definition of the class CDPL::Chem::RDFBZ2ReactionInputHandler.
CDFReactionInputHandler.hpp
Definition of the class CDPL::Chem::CDFReactionInputHandler.
Entity3DProperty.hpp
Definition of constants in namespace CDPL::Chem::Entity3DProperty.
AtomPropertyDefault.hpp
Definition of constants in namespace CDPL::Chem::AtomPropertyDefault.
SDFMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::SDFMoleculeInputHandler.
CDFMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::CDFMolecularGraphWriter.
XYZMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::XYZMoleculeInputHandler.
JMEMoleculeReader.hpp
Definition of the class CDPL::Chem::JMEMoleculeReader.
CDFGZReactionReader.hpp
Definition of the class CDPL::Chem::CDFGZReactionReader.
CanonicalNumberingCalculator.hpp
Definition of the class CDPL::Chem::CanonicalNumberingCalculator.
SMILESBZ2MolecularGraphWriter.hpp
Definition of the class CDPL::Chem::SMILESBZ2MolecularGraphWriter.
Atom3DCoordinatesFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
MolecularGraphComponentGroupingMatchExpression.hpp
Definition of the class CDPL::Chem::ComponentGroupingMatchExpression.
SMARTSReactionWriter.hpp
Definition of the class CDPL::Chem::SMARTSReactionWriter.
MOL2BZ2MoleculeReader.hpp
Definition of the class CDPL::Chem::MOL2BZ2MoleculeReader.
CDFReactionWriter.hpp
Definition of the class CDPL::Chem::CDFReactionWriter.
MOL2BZ2MoleculeInputHandler.hpp
Definition of the class CDPL::Chem::MOL2BZ2MoleculeInputHandler.
AtomPropertyFlag.hpp
Definition of constants in namespace CDPL::Chem::AtomPropertyFlag.
Entity3D.hpp
Definition of the class CDPL::Chem::Entity3D.
RXNReactionWriter.hpp
Definition of the class CDPL::Chem::RXNReactionWriter.
PatternAtomTyper.hpp
Definition of the class CDPL::Chem::PatternAtomTyper.
CyclicSubstructure.hpp
Definition of the class CDPL::Chem::CyclicSubstructure.
RECAPAtomLabel.hpp
Definition of constants in namespace CDPL::Chem::RECAPAtomLabel.
DefaultTautomerGenerator.hpp
Definition of the class CDPL::Chem::DefaultTautomerGenerator.
MOL2MoleculeInputHandler.hpp
Definition of the class CDPL::Chem::MOL2MoleculeInputHandler.
BondPredicate.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Bond predicates.
TautomerGenerator.hpp
Definition of the class CDPL::Chem::TautomerGenerator.
AtomContainer.hpp
Definition of the class CDPL::Chem::AtomContainer.
MOL2MolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::MOL2MolecularGraphOutputHandler.
SMILESGZReactionWriter.hpp
Definition of the class CDPL::Chem::SMILESGZReactionWriter.
MolecularGraphProperty.hpp
Definition of constants in namespace CDPL::Chem::MolecularGraphProperty.
RadicalType.hpp
Definition of constants in namespace CDPL::Chem::RadicalType.
BondMatchConstraint.hpp
Definition of constants in namespace CDPL::Chem::BondMatchConstraint.
SMILESReactionInputHandler.hpp
Definition of the class CDPL::Chem::SMILESReactionInputHandler.
MOL2MoleculeReader.hpp
Definition of the class CDPL::Chem::MOL2MoleculeReader.
NitrosoOximeTautomerization.hpp
Definition of the class CDPL::Chem::NitrosoOximeTautomerization.
RECAPRuleID.hpp
Definition of constants in namespace CDPL::Chem::RECAPRuleID.
Entity3DContainer.hpp
Definition of the class CDPL::Chem::Entity3DContainer.
CDFBZ2ReactionReader.hpp
Definition of the class CDPL::Chem::CDFBZ2ReactionReader.
AtomConformer3DCoordinatesFunctor.hpp
Definition of the class CDPL::Chem::AtomConformer3DCoordinatesFunctor.
XYZMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::XYZMolecularGraphWriter.
BondFunctions.hpp
Declaration of functions that operate on Chem::Bond instances.
AtomTypeMatchExpression.hpp
Definition of the class CDPL::Chem::AtomTypeMatchExpression.
SMARTSMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::SMARTSMoleculeInputHandler.
ControlParameter.hpp
Definition of constants in namespace CDPL::Chem::ControlParameter.
ReactionProperty.hpp
Definition of constants in namespace CDPL::Chem::ReactionProperty.
BasicAtom.hpp
Definition of the class CDPL::Chem::BasicAtom.
NOTMatchExpression.hpp
Definition of the class CDPL::Chem::NOTMatchExpression.
ConnectedSubstructureSet.hpp
Definition of the class CDPL::Chem::ConnectedSubstructureSet.
SMILESMoleculeReader.hpp
Definition of the class CDPL::Chem::SMILESMoleculeReader.
AromaticSSSRSubset.hpp
Definition of the class CDPL::Chem::AromaticSSSRSubset.
SMILESBZ2ReactionOutputHandler.hpp
Definition of the class CDPL::Chem::SMILESBZ2ReactionOutputHandler.
AromaticRingSet.hpp
Definition of the class CDPL::Chem::AromaticRingSet.
ElectronSystemList.hpp
Definition of the class CDPL::Chem::ElectronSystemList.
AtomPredicate.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom predicates.
BondProperty.hpp
Definition of constants in namespace CDPL::Chem::BondProperty.
MolecularGraph.hpp
Definition of the class CDPL::Chem::MolecularGraph.
UtilityFunctions.hpp
Declaration of miscellaneous utility functions.
MoleculeFunctions.hpp
Declaration of functions that operate on Chem::Molecule instances.
CDFBZ2ReactionInputHandler.hpp
Definition of the class CDPL::Chem::CDFBZ2ReactionInputHandler.
KeteneYnolTautomerization.hpp
Definition of the class CDPL::Chem::KeteneYnolTautomerization.
AtomPriorityFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
Atom.hpp
Definition of the class CDPL::Chem::Atom.
RDFBZ2ReactionOutputHandler.hpp
Definition of the class CDPL::Chem::RDFBZ2ReactionOutputHandler.
MOL2GZMoleculeReader.hpp
Definition of the class CDPL::Chem::MOL2GZMoleculeReader.
GenericHydrogen13ShiftTautomerization.hpp
Definition of the class CDPL::Chem::GenericHydrogen13ShiftTautomerization.
AtomBondMapping.hpp
Definition of the class CDPL::Chem::AtomBondMapping.
SMILESReactionReader.hpp
Definition of the class CDPL::Chem::SMILESReactionReader.
AutomorphismGroupSearch.hpp
Definition of the class CDPL::Chem::AutomorphismGroupSearch.
JMEMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::JMEMolecularGraphOutputHandler.
MOL2BZ2MolecularGraphWriter.hpp
Definition of the class CDPL::Chem::MOL2BZ2MolecularGraphWriter.
MOL2BZ2MolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::MOL2BZ2MolecularGraphOutputHandler.
Fragment.hpp
Definition of the class CDPL::Chem::Fragment.
Reaction.hpp
Definition of the class CDPL::Chem::Reaction.
AtomArray3DCoordinatesFunctor.hpp
Definition of the class CDPL::Chem::AtomArray3DCoordinatesFunctor.
XYZBZ2MolecularGraphWriter.hpp
Definition of the class CDPL::Chem::XYZBZ2MolecularGraphWriter.
Atom3DCoordinatesFunctor.hpp
Definition of the class CDPL::Chem::Atom3DCoordinatesFunctor.
BondMapping.hpp
Definition of the type CDPL::Chem::BondMapping.
XYZBZ2MoleculeInputHandler.hpp
Definition of the class CDPL::Chem::XYZBZ2MoleculeInputHandler.
XYZGZMoleculeReader.hpp
Definition of the class CDPL::Chem::XYZGZMoleculeReader.
MolecularGraphPropertyDefault.hpp
Definition of constants in namespace CDPL::Chem::MolecularGraphPropertyDefault.
MaxCommonBondSubstructureSearch.hpp
Definition of the class CDPL::Chem::MaxCommonBondSubstructureSearch.
CIPDescriptor.hpp
Definition of constants in namespace CDPL::Chem::CIPDescriptor.
SmallestSetOfSmallestRings.hpp
Definition of the class CDPL::Chem::SmallestSetOfSmallestRings.
SMILESGZReactionOutputHandler.hpp
Definition of the class CDPL::Chem::SMILESGZReactionOutputHandler.
SMILESBZ2ReactionWriter.hpp
Definition of the class CDPL::Chem::SMILESBZ2ReactionWriter.
RDFReactionReader.hpp
Definition of the class CDPL::Chem::RDFReactionReader.
RDFReactionOutputHandler.hpp
Definition of the class CDPL::Chem::RDFReactionOutputHandler.
XYZMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::XYZMolecularGraphOutputHandler.
GenericHydrogen15ShiftTautomerization.hpp
Definition of the class CDPL::Chem::GenericHydrogen15ShiftTautomerization.
MOLMoleculeReader.hpp
Definition of the class CDPL::Chem::MOLMoleculeReader.
MatchExpression.hpp
Definition of the class CDPL::Chem::MatchExpression.
MOL2GZMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::MOL2GZMolecularGraphOutputHandler.
JMEReactionReader.hpp
Definition of the class CDPL::Chem::JMEReactionReader.
SDFGZMoleculeReader.hpp
Definition of the class CDPL::Chem::SDFGZMoleculeReader.
SDFMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::SDFMolecularGraphOutputHandler.
MatchExpressionList.hpp
Definition of the class CDPL::Chem::MatchExpressionList.
SMILESBZ2MolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::SMILESBZ2MolecularGraphOutputHandler.
MOL2GZMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::MOL2GZMoleculeInputHandler.
Entity3DContainerFunctions.hpp
Declaration of functions that operate on Chem::Entity3DContainer instances.
INCHIMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::INCHIMolecularGraphWriter.
RDFGZReactionWriter.hpp
Definition of the class CDPL::Chem::RDFGZReactionWriter.
BondDirection.hpp
Definition of constants in namespace CDPL::Chem::BondDirection.
Reactor.hpp
Definition of the class CDPL::Chem::Reactor.
RXNReactionInputHandler.hpp
Definition of the class CDPL::Chem::RXNReactionInputHandler.
HybridizationState.hpp
Definition of constants in namespace CDPL::Chem::HybridizationState.
MDLDataFormatVersion.hpp
Definition of constants in namespace CDPL::Chem::MDLDataFormatVersion.
RDFGZReactionOutputHandler.hpp
Definition of the class CDPL::Chem::RDFGZReactionOutputHandler.
CDFGZReactionOutputHandler.hpp
Definition of the class CDPL::Chem::CDFGZReactionOutputHandler.
JMEReactionOutputHandler.hpp
Definition of the class CDPL::Chem::JMEReactionOutputHandler.
DefaultMultiConfMoleculeInputProcessor.hpp
Definition of the class CDPL::Chem::DefaultMultiConfMoleculeInputProcessor.
SMARTSMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::SMARTSMolecularGraphWriter.
XYZBZ2MolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::XYZBZ2MolecularGraphOutputHandler.
SMILESGZMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::SMILESGZMoleculeInputHandler.
MOLMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::MOLMolecularGraphWriter.
SMILESGZMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::SMILESGZMolecularGraphOutputHandler.
RDFBZ2ReactionWriter.hpp
Definition of the class CDPL::Chem::RDFBZ2ReactionWriter.
AtomEnvironmentMatchExpression.hpp
Definition of the class CDPL::Chem::AtomEnvironmentMatchExpression.
CDFMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::CDFMoleculeInputHandler.
StereoDescriptor.hpp
Definition of the type CDPL::Chem::StereoDescriptor.
CIPConfigurationLabeler.hpp
Definition of the class CDPL::Chem::CIPConfigurationLabeler.
RDFReactionWriter.hpp
Definition of the class CDPL::Chem::RDFReactionWriter.
CDFBZ2MolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::CDFBZ2MolecularGraphOutputHandler.
AmideImidicAcidTautomerization.hpp
Definition of the class CDPL::Chem::AmideImidicAcidTautomerization.
RXNReactionOutputHandler.hpp
Definition of the class CDPL::Chem::RXNReactionOutputHandler.
BRICSFragmentGenerator.hpp
Definition of the class CDPL::Chem::BRICSFragmentGenerator.
INCHIMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::INCHIMolecularGraphOutputHandler.
SDFBZ2MolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::SDFBZ2MolecularGraphOutputHandler.
SMILESReactionWriter.hpp
Definition of the class CDPL::Chem::SMILESReactionWriter.
SubstructureSearch.hpp
Definition of the class CDPL::Chem::SubstructureSearch.
CompleteRingSet.hpp
Definition of the class CDPL::Chem::CompleteRingSet.
AtomMapping.hpp
Definition of the type CDPL::Chem::AtomMapping.
AromaticSubstructure.hpp
Definition of the class CDPL::Chem::AromaticSubstructure.
AtomProperty.hpp
Definition of constants in namespace CDPL::Chem::AtomProperty.
MOL2MoleculeType.hpp
Definition of constants in namespace CDPL::Chem::MOL2MoleculeType.
SMARTSMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::SMARTSMolecularGraphOutputHandler.
ReactionAtomMappingMatchExpression.hpp
Definition of the class CDPL::Chem::ReactionAtomMappingMatchExpression.
PropertyMatchExpression.hpp
Definition of the class CDPL::Chem::PropertyMatchExpression.
JMEMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::JMEMolecularGraphWriter.
SMILESBZ2ReactionReader.hpp
Definition of the class CDPL::Chem::SMILESBZ2ReactionReader.
CommonConnectedSubstructureSearch.hpp
Definition of the class CDPL::Chem::CommonConnectedSubstructureSearch.
BondPropertyFlag.hpp
Definition of constants in namespace CDPL::Chem::BondPropertyFlag.
SMILESGZMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::SMILESGZMolecularGraphWriter.
ComponentSet.hpp
Definition of the class CDPL::Chem::ComponentSet.
CDFReactionReader.hpp
Definition of the class CDPL::Chem::CDFReactionReader.
ProtonationStateStandardizer.hpp
Definition of the class CDPL::Chem::ProtonationStateStandardizer.
XYZBZ2MoleculeReader.hpp
Definition of the class CDPL::Chem::XYZBZ2MoleculeReader.
XYZMoleculeReader.hpp
Definition of the class CDPL::Chem::XYZMoleculeReader.
SMILESGZMoleculeReader.hpp
Definition of the class CDPL::Chem::SMILESGZMoleculeReader.
SDFBZ2MolecularGraphWriter.hpp
Definition of the class CDPL::Chem::SDFBZ2MolecularGraphWriter.
SDFGZMolecularGraphOutputHandler.hpp
Definition of the class CDPL::Chem::SDFGZMolecularGraphOutputHandler.
SMILESBZ2ReactionInputHandler.hpp
Definition of the class CDPL::Chem::SMILESBZ2ReactionInputHandler.
BondSubstituentDirectionMatchExpression.hpp
Definition of the class CDPL::Chem::BondSubstituentDirectionMatchExpression.
INCHIMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::INCHIMoleculeInputHandler.
PhosphinicAcidTautomerization.hpp
Definition of the class CDPL::Chem::PhosphinicAcidTautomerization.
MatchConstraintList.hpp
Definition of the class CDPL::Chem::MatchConstraintList.
FragmentList.hpp
Definition of the class CDPL::Chem::FragmentList.
CDFBZ2MoleculeReader.hpp
Definition of the class CDPL::Chem::CDFBZ2MoleculeReader.
ReactionComponentGroupingMatchExpression.hpp
Definition of the class CDPL::Chem::ReactionComponentGroupingMatchExpression.
KekuleStructureCalculator.hpp
Definition of the class CDPL::Chem::KekuleStructureCalculator.
SDFMoleculeReader.hpp
Definition of the class CDPL::Chem::SDFMoleculeReader.
SMILESMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::SMILESMolecularGraphWriter.
KetoEnolTautomerization.hpp
Definition of the class CDPL::Chem::KetoEnolTautomerization.
CDFGZMoleculeReader.hpp
Definition of the class CDPL::Chem::CDFGZMoleculeReader.
LactamLactimTautomerization.hpp
Definition of the class CDPL::Chem::LactamLactimTautomerization.
SMILESMoleculeInputHandler.hpp
Definition of the class CDPL::Chem::SMILESMoleculeInputHandler.
Atom2DCoordinatesCalculator.hpp
Definition of the class CDPL::Chem::Atom2DCoordinatesCalculator.
ReactionWriter.hpp
Definition of the class CDPL::Chem::ReactionWriter.
Bond.hpp
Definition of the class CDPL::Chem::Bond.
CDFBZ2ReactionOutputHandler.hpp
Definition of the class CDPL::Chem::CDFBZ2ReactionOutputHandler.
SMILESReactionOutputHandler.hpp
Definition of the class CDPL::Chem::SMILESReactionOutputHandler.
ANDMatchExpressionList.hpp
Definition of the class CDPL::Chem::ANDMatchExpressionList.
CDFBZ2MolecularGraphWriter.hpp
Definition of the class CDPL::Chem::CDFBZ2MolecularGraphWriter.
StringDataBlock.hpp
Definition of the class CDPL::Chem::StringDataBlockItem and the type CDPL::Chem::StringDataBlock.
TopologicalEntityAlignment.hpp
Definition of the class CDPL::Chem::TopologicalEntityAlignment.
MultiConfMoleculeInputProcessor.hpp
Definition of the class CDPL::Chem::MultiConfMoleculeInputProcessor.
RDFGZReactionReader.hpp
Definition of the class CDPL::Chem::RDFGZReactionReader.
BasicBond.hpp
Definition of the class CDPL::Chem::BasicBond.
SMILESBZ2MoleculeInputHandler.hpp
Definition of the class CDPL::Chem::SMILESBZ2MoleculeInputHandler.
INCHIMoleculeReader.hpp
Definition of the class CDPL::Chem::INCHIMoleculeReader.
FragmentGenerator.hpp
Definition of the class CDPL::Chem::FragmentGenerator.
BondConfigurationMatchExpression.hpp
Definition of the class CDPL::Chem::BondConfigurationMatchExpression.
SDFMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::SDFMolecularGraphWriter.
CDFBZ2ReactionWriter.hpp
Definition of the class CDPL::Chem::CDFBZ2ReactionWriter.
BasicMolecule.hpp
Definition of the class CDPL::Chem::BasicMolecule.
AtomConfigurationMatchExpression.hpp
Definition of the class CDPL::Chem::AtomConfigurationMatchExpression.
SurfaceAtomExtractor.hpp
Definition of the class CDPL::Chem::SurfaceAtomExtractor.
SpatialEntityAlignment.hpp
Definition of the class CDPL::Chem::SpatialEntityAlignment.
BondReactionCenterStatusMatchExpression.hpp
Definition of the class CDPL::Chem::BondReactionCenterStatusMatchExpression.
MOL2GZMolecularGraphWriter.hpp
Definition of the class CDPL::Chem::MOL2GZMolecularGraphWriter.
TautomerizationType.hpp
Definition of constants in namespace CDPL::Chem::TautomerizationType.
RDFGZReactionInputHandler.hpp
Definition of the class CDPL::Chem::RDFGZReactionInputHandler.