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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_MOLECULARGRAPHFUNCTIONS_HPP
30 #define CDPL_CHEM_MOLECULARGRAPHFUNCTIONS_HPP
405 std::size_t dim = 0);
410 bool atom_nbrs =
true,
bool bonds =
true,
bool bond_atoms =
false);
413 bool bonds =
true,
bool bond_atoms =
false);
444 bool check_inv_n =
true,
bool check_quart_n =
true,
bool check_plan_n =
true,
445 bool check_amide_n =
true,
bool check_res_ctrs =
true);
448 bool check_term_n =
true,
bool check_order =
true, std::size_t min_ring_size = 8);
457 bool check_stc_flag =
true);
492 bool atoms =
true,
bool bonds =
true);
495 FragmentList& cont_frag_list,
bool append =
false,
bool atoms =
true,
499 FragmentList& cont_frag_list,
bool append =
false,
bool atoms =
true,
509 const Util::BitSet& split_bond_mask,
bool append =
false);
521 #endif // CDPL_CHEM_MOLECULARGRAPHFUNCTIONS_HPP
CDPL_CHEM_API unsigned int getMOL2MoleculeType(const MolecularGraph &molgraph)
CDPL_CHEM_API bool hasConformerEnergies(const MolecularGraph &molgraph)
CDPL_CHEM_API void calcImplicitHydrogenCounts(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API Fragment::SharedPointer perceiveCyclicSubstructure(const MolecularGraph &molgraph)
std::function< bool(const Chem::Atom &, const Chem::Atom &)> AtomCompareFunction
A generic wrapper class used to store a user-defined atom compare function.
Definition: AtomCompareFunction.hpp:41
CDPL_CHEM_API void setGeometricalDistanceMatrix(MolecularGraph &molgraph, const Math::DMatrix::SharedPointer &mtx)
CDPL_CHEM_API bool hasMOL2MoleculeType(const MolecularGraph &molgraph)
CDPL_CHEM_API void generateBondMatrix(const MolecularGraph &molgraph, Math::SparseULMatrix &mtx)
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL_CHEM_API bool hasConformationIndex(const MolecularGraph &molgraph)
CDPL_CHEM_API void getContainedFragments(const MolecularGraph &molgraph, const FragmentList &frag_list, FragmentList &cont_frag_list, bool append=false, bool atoms=true, bool bonds=true)
CDPL_CHEM_API bool hasStructureData(const MolecularGraph &molgraph)
CDPL_CHEM_API int generateINCHI(const MolecularGraph &molgraph, std::string &inchi, const std::string &options=ControlParameterDefault::INCHI_OUTPUT_OPTIONS, std::size_t dim=0)
CDPL_CHEM_API void clearMOL2ChargeType(MolecularGraph &molgraph)
Definition of the class CDPL::Math::VectorArray.
CDPL_CHEM_API const std::string & getMDLUserInitials(const MolecularGraph &molgraph)
CDPL_CHEM_API void setConformerEnergies(MolecularGraph &molgraph, const Util::DArray::SharedPointer &energies)
CDPL_CHEM_API bool hasTimestamp(const MolecularGraph &molgraph)
CDPL_CHEM_API bool hasMDLRegistryNumber(const MolecularGraph &molgraph)
CDPL_CHEM_API void clearGeometricalDistanceMatrix(MolecularGraph &molgraph)
CDPL_CHEM_API void setMDLRegistryNumber(MolecularGraph &molgraph, std::size_t reg_no)
CDPL_CHEM_API std::size_t getConformationIndex(const MolecularGraph &molgraph)
CDPL_CHEM_API const Math::DMatrix::SharedPointer & getGeometricalDistanceMatrix(const MolecularGraph &molgraph)
CDPL_CHEM_API void setCyclicSubstructure(MolecularGraph &molgraph, const Fragment::SharedPointer &substruct)
CDPL_CHEM_API void calcBondStereoDescriptors(MolecularGraph &molgraph, bool overwrite, std::size_t dim=1, bool check_stc_flag=true)
CDPL_CHEM_API const FragmentList::SharedPointer & getRings(const MolecularGraph &molgraph)
CDPL_CHEM_API void setStoichiometricNumber(MolecularGraph &molgraph, double num)
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL_CHEM_API const Fragment::SharedPointer & getAromaticSubstructure(const MolecularGraph &molgraph)
CDPL_CHEM_API void translateFragments(const MolecularGraph &src_molgraph, const FragmentList &src_frag_list, const MolecularGraph &tgt_molgraph, FragmentList &tgt_frag_list, bool append=false)
CDPL_CHEM_API void generateMatchExpressions(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void clearTimestamp(MolecularGraph &molgraph)
CDPL_CHEM_API void clearSSSR(MolecularGraph &molgraph)
CDPL_CHEM_API bool hasStoichiometricNumber(const MolecularGraph &molgraph)
CDPL_CHEM_API void clearRings(MolecularGraph &molgraph)
CDPL_CHEM_API void setRingFlags(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void initSubstructureSearchQuery(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API const std::string & getMDLProgramName(const MolecularGraph &molgraph)
CDPL_CHEM_API bool hasHashCode(const MolecularGraph &molgraph)
CDPL_CHEM_API void clearCyclicSubstructure(MolecularGraph &molgraph)
CDPL_CHEM_API bool hasSSSR(const MolecularGraph &molgraph)
CDPL_CHEM_API void clearPiElectronSystems(MolecularGraph &molgraph)
CDPL_CHEM_API void setMatchExpression(Atom &atom, const MatchExpression< Atom, MolecularGraph >::SharedPointer &expr)
CDPL_CHEM_API std::uint64_t calcHashCode(const MolecularGraph &molgraph, unsigned int atom_flags=AtomPropertyFlag::DEFAULT, unsigned int bond_flags=BondPropertyFlag::DEFAULT, bool ord_h_deplete=true)
CDPL_CHEM_API const Util::DArray::SharedPointer & getConformerEnergies(const MolecularGraph &molgraph)
CDPL_CHEM_API FragmentList::SharedPointer perceiveRings(const MolecularGraph &molgraph)
CDPL_CHEM_API void setAtomMatchConstraints(MolecularGraph &molgraph, const MatchConstraintList::SharedPointer &constr, bool overwrite)
CDPL_CHEM_API Math::ULMatrix::SharedPointer extractTopologicalDistanceSubMatrix(const MolecularGraph &src_molgraph, MolecularGraph &tgt_molgraph, bool overwrite)
CDPL_CHEM_API void getContainingFragments(const Atom &atom, const FragmentList &frag_list, FragmentList &cont_frag_list, bool append=false)
CDPL_CHEM_API void calcCIPPriorities(MolecularGraph &molgraph, bool overwrite)
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
std::shared_ptr< MatchConstraintList > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated MatchConstraintList instances.
Definition: MatchConstraintList.hpp:197
CDPL_CHEM_API const FragmentList::SharedPointer & getSSSR(const MolecularGraph &molgraph)
CDPL_CHEM_API void generateBondAtomTypeMatrix(const MolecularGraph &molgraph, Math::SparseULMatrix &mtx)
std::shared_ptr< StringDataBlock > SharedPointer
Definition: StringDataBlock.hpp:128
CDPL_CHEM_API void clearMatchExpression(Atom &atom)
CDPL_CHEM_API FragmentList::SharedPointer perceiveComponents(const MolecularGraph &molgraph)
CDPL_CHEM_API FragmentList::SharedPointer extractSSSRSubset(const MolecularGraph &src_molgraph, const MolecularGraph &tgt_molgraph)
CDPL_CHEM_API bool hasMDLEnergy(const MolecularGraph &molgraph)
CDPL_CHEM_API void perceiveAtomStereoCenters(MolecularGraph &molgraph, bool overwrite, bool check_asym=true, bool check_inv_n=true, bool check_quart_n=true, bool check_plan_n=true, bool check_amide_n=true, bool check_res_ctrs=true)
CDPL_CHEM_API bool hasMatchExpression(const Atom &atom)
CDPL_CHEM_API void perceiveBondOrders(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void generateIncidenceMatrix(const MolecularGraph &molgraph, Math::SparseULMatrix &mtx)
Fragment.
Definition: Fragment.hpp:52
CDPL_CHEM_API long getMDLScalingFactor1(const MolecularGraph &molgraph)
CDPL_CHEM_API bool hasMDLCTABVersion(const MolecularGraph &molgraph)
CDPL_CHEM_API void addConformation(AtomContainer &cntnr, const Math::Vector3DArray &coords)
CDPL_CHEM_API void setBondMatchConstraints(MolecularGraph &molgraph, const MatchConstraintList::SharedPointer &constr, bool overwrite)
CDPL_CHEM_API void calcAtomStereoDescriptorsFromMDLParities(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API const ElectronSystemList::SharedPointer & getPiElectronSystems(const MolecularGraph &molgraph)
CDPL_CHEM_API void kekulizeBonds(MolecularGraph &molgraph)
CDPL_CHEM_API const std::string INCHI_OUTPUT_OPTIONS
Default setting (= "/WarnOnEmptyStructure /AuxNone /NEWPSOFF") for the control-parameter Chem::Contro...
CDPL_CHEM_API void clearComponentGroups(MolecularGraph &molgraph)
CDPL_CHEM_API MatchExpression< Atom, MolecularGraph >::SharedPointer generateMatchExpression(const Atom &atom, const MolecularGraph &molgraph)
CDPL_CHEM_API void perceiveSybylAtomTypes(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API bool hasComponentGroups(const MolecularGraph &molgraph)
Definition of constants in namespace CDPL::Chem::ControlParameterDefault.
CDPL_CHEM_API void clearName(Atom &atom)
std::shared_ptr< FragmentList > SharedPointer
Definition: FragmentList.hpp:52
CDPL_CHEM_API FragmentList::SharedPointer perceiveSSSR(const MolecularGraph &molgraph)
CDPL_CHEM_API void setComponentGroups(MolecularGraph &molgraph, const FragmentList::SharedPointer &comp_groups)
CDPL_CHEM_API void setConformationIndex(MolecularGraph &molgraph, std::size_t index)
CDPL_CHEM_API unsigned int getMDLCTABVersion(const MolecularGraph &molgraph)
CDPL_CHEM_API void calcHydrogen3DCoordinates(MolecularGraph &molgraph, bool undef_only=true)
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
CDPL_CHEM_API FragmentList::SharedPointer getAromaticSSSRSubset(const MolecularGraph &molgraph)
CDPL_CHEM_API double getMDLEnergy(const MolecularGraph &molgraph)
CDPL_CHEM_API void setAtomSymbolsFromTypes(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void setHashCode(MolecularGraph &molgraph, std::uint64_t hash_code)
CDPL_CHEM_API void setComment(MolecularGraph &molgraph, const std::string &comment)
Definition of constants in namespace CDPL::Chem::AtomPropertyFlag.
CDPL_CHEM_API const FragmentList::SharedPointer & getComponents(const MolecularGraph &molgraph)
CDPL_CHEM_API FragmentList::SharedPointer perceiveComponentGroups(const MolecularGraph &molgraph)
CDPL_CHEM_API const std::string & getName(const Atom &atom)
CDPL_CHEM_API bool hasComment(const MolecularGraph &molgraph)
CDPL_CHEM_API void setMDLChiralFlag(MolecularGraph &molgraph, bool flag)
CDPL_CHEM_API void clearMDLRegistryNumber(MolecularGraph &molgraph)
CDPL_CHEM_API bool getMDLChiralFlag(const MolecularGraph &molgraph)
CDPL_CHEM_API void perceiveBondStereoCenters(MolecularGraph &molgraph, bool overwrite, bool check_asym=true, bool check_term_n=true, bool check_order=true, std::size_t min_ring_size=8)
CDPL_CHEM_API void calcBasicProperties(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void perceiveHybridizationStates(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API bool hasCyclicSubstructure(const MolecularGraph &molgraph)
CDPL_CHEM_API void setMDLUserInitials(MolecularGraph &molgraph, const std::string &initials)
CDPL_CHEM_API void setTopologicalDistanceMatrix(MolecularGraph &molgraph, const Math::ULMatrix::SharedPointer &mtx)
CDPL_CHEM_API bool hasPiElectronSystems(const MolecularGraph &molgraph)
CDPL_CHEM_API FragmentList::SharedPointer getAromaticRings(const MolecularGraph &molgraph)
CDPL_CHEM_API void clearMDLCTABVersion(MolecularGraph &molgraph)
CDPL_CHEM_API void clearComment(MolecularGraph &molgraph)
CDPL_CHEM_API bool hasGeometricalDistanceMatrix(const MolecularGraph &molgraph)
CDPL_CHEM_API void setComponents(MolecularGraph &molgraph, const FragmentList::SharedPointer &comps)
CDPL_CHEM_API void clearStoichiometricNumber(MolecularGraph &molgraph)
CDPL_CHEM_API void initSubstructureSearchTarget(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API std::size_t getCompleteBondCount(const MolecularGraph &molgraph)
CDPL_CHEM_API void setMDLEnergy(MolecularGraph &molgraph, double energy)
CDPL_CHEM_API Math::ULMatrix::SharedPointer calcTopologicalDistanceMatrix(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void calcFormalCharges(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void calcBondCIPConfigurations(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void setConformation(AtomContainer &cntnr, std::size_t conf_idx, const Math::Vector3DArray &coords)
Definition of the class CDPL::Chem::ElectronSystemList.
CDPL_CHEM_API void calcMorganNumbering(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API double getStoichiometricNumber(const MolecularGraph &molgraph)
CDPL_CHEM_API void setStructureData(MolecularGraph &molgraph, const StringDataBlock::SharedPointer &data)
CDPL_CHEM_API void clearConformationIndex(MolecularGraph &molgraph)
std::shared_ptr< Fragment > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated Fragment instances.
Definition: Fragment.hpp:61
CDPL_CHEM_API bool hasMDLUserInitials(const MolecularGraph &molgraph)
CDPL_CHEM_API void clearMatchConstraints(Atom &atom)
CDPL_CHEM_API bool hasAromaticSubstructure(const MolecularGraph &molgraph)
CDPL_CHEM_API void clearConformerEnergies(MolecularGraph &molgraph)
const unsigned int DEFAULT
Represents the default set of atom properties.
Definition: Chem/AtomPropertyFlag.hpp:53
CDPL_CHEM_API void clearMDLEnergy(MolecularGraph &molgraph)
Definition of the class CDPL::Chem::Fragment.
CDPL_CHEM_API void clearComponents(MolecularGraph &molgraph)
CDPL_CHEM_API const Fragment::SharedPointer & getCyclicSubstructure(const MolecularGraph &molgraph)
CDPL_CHEM_API bool hasMDLProgramName(const MolecularGraph &molgraph)
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
CDPL_CHEM_API void clearStructureData(MolecularGraph &molgraph)
CDPL_CHEM_API void calcCanonicalNumbering(MolecularGraph &molgraph, bool overwrite, unsigned int atom_flags=AtomPropertyFlag::DEFAULT, unsigned int bond_flags=BondPropertyFlag::DEFAULT)
CDPL_CHEM_API void splitIntoFragments(const MolecularGraph &molgraph, FragmentList &frag_list, const Util::BitSet &split_bond_mask, bool append=false)
A generic boolean expression interface for the implementation of query/target object equivalence test...
Definition: MatchExpression.hpp:75
CDPL_CHEM_API const std::string & getComment(const MolecularGraph &molgraph)
CDPL_CHEM_API bool hasMDLScalingFactor2(const MolecularGraph &molgraph)
CDPL_CHEM_API bool generateSMILES(const MolecularGraph &molgraph, std::string &smiles, bool canonical=false, bool ord_h_deplete=true, unsigned int atom_flags=AtomPropertyFlag::DEFAULT, unsigned int bond_flags=BondPropertyFlag::DEFAULT)
CDPL_CHEM_API void generateBondElectronMatrix(const MolecularGraph &molgraph, Math::SparseULMatrix &mtx)
CDPL_CHEM_API std::time_t getTimestamp(const MolecularGraph &molgraph)
CDPL_CHEM_API void setSSSR(MolecularGraph &molgraph, const FragmentList::SharedPointer &sssr)
CDPL_CHEM_API bool hasTopologicalDistanceMatrix(const MolecularGraph &molgraph)
Definition: Matrix.hpp:280
CDPL_CHEM_API void calcAtomCIPConfigurations(MolecularGraph &molgraph, bool overwrite)
Definition of the class CDPL::Chem::MatchExpression.
CDPL_CHEM_API void clearMDLDimensionality(MolecularGraph &molgraph)
The namespace of the Chemical Data Processing Library.
CDPL_CHEM_API void setMDLProgramName(MolecularGraph &molgraph, const std::string &name)
CDPL_CHEM_API Fragment::SharedPointer perceiveAromaticSubstructure(const MolecularGraph &molgraph)
CDPL_CHEM_API bool hasMDLChiralFlag(const MolecularGraph &molgraph)
CDPL_CHEM_API std::size_t getMDLRegistryNumber(const MolecularGraph &molgraph)
CDPL_CHEM_API void setTimestamp(MolecularGraph &molgraph, std::time_t time)
CDPL_CHEM_API void clearMDLChiralFlag(MolecularGraph &molgraph)
CDPL_CHEM_API void extractReactionCenter(const MolecularGraph &molgraph, Fragment &rxn_center)
CDPL_CHEM_API bool hasComponents(const MolecularGraph &molgraph)
CDPL_CHEM_API void calc2DCoordinates(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API bool hasName(const Atom &atom)
CDPL_CHEM_API bool hasMOL2ChargeType(const MolecularGraph &molgraph)
CDPL_CHEM_API const MatchExpression< Atom, MolecularGraph >::SharedPointer & getMatchExpression(const Atom &atom)
CDPL_CHEM_API void setMDLScalingFactor2(MolecularGraph &molgraph, double factor)
CDPL_CHEM_API void clearMOL2MoleculeType(MolecularGraph &molgraph)
CDPL_CHEM_API std::uint64_t getHashCode(const MolecularGraph &molgraph)
CDPL_CHEM_API double getMDLScalingFactor2(const MolecularGraph &molgraph)
CDPL_CHEM_API void generateMatchExpressionStrings(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void clearMDLScalingFactor1(MolecularGraph &molgraph)
CDPL_CHEM_API void clearMDLUserInitials(MolecularGraph &molgraph)
CDPL_CHEM_API std::size_t getMDLDimensionality(const MolecularGraph &molgraph)
CDPL_CHEM_API void setName(Atom &atom, const std::string &name)
CDPL_CHEM_API void clearMDLProgramName(MolecularGraph &molgraph)
CDPL_CHEM_API void calcBond2DStereoFlags(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void clearHashCode(MolecularGraph &molgraph)
CDPL_CHEM_API void setMDLScalingFactor1(MolecularGraph &molgraph, long factor)
CDPL_CHEM_API const StringDataBlock::SharedPointer & getStructureData(const MolecularGraph &molgraph)
CDPL_CHEM_API void clearAromaticSubstructure(MolecularGraph &molgraph)
CDPL_CHEM_API void setMatchConstraints(Atom &atom, const MatchConstraintList::SharedPointer &constr)
CDPL_CHEM_API bool hasMDLScalingFactor1(const MolecularGraph &molgraph)
Definition of matrix data types.
CDPL_CHEM_API void calcGeometricalDistanceMatrix(const Entity3DContainer &cntnr, Math::DMatrix &mtx)
CDPL_CHEM_API void setMDLDimensionality(MolecularGraph &molgraph, std::size_t dim)
CDPL_CHEM_API unsigned int getMOL2ChargeType(const MolecularGraph &molgraph)
CDPL_CHEM_API ElectronSystemList::SharedPointer perceivePiElectronSystems(const MolecularGraph &molgraph)
Definition of constants in namespace CDPL::Chem::BondPropertyFlag.
CDPL_CHEM_API bool hasRings(const MolecularGraph &molgraph)
std::shared_ptr< ElectronSystemList > SharedPointer
Definition: ElectronSystemList.hpp:52
CDPL_CHEM_API void generateAdjacencyMatrix(const MolecularGraph &molgraph, Math::SparseULMatrix &mtx)
CDPL_CHEM_API void calcMDLParities(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API void perceiveSymmetryClasses(MolecularGraph &molgraph, bool overwrite, unsigned int atom_flags=AtomPropertyFlag::DEFAULT, unsigned int bond_flags=BondPropertyFlag::DEFAULT, bool inc_impl_h=true)
CDPL_CHEM_API void setRings(MolecularGraph &molgraph, const FragmentList::SharedPointer &rings)
CDPL_CHEM_API void setMDLCTABVersion(MolecularGraph &molgraph, unsigned int version)
std::shared_ptr< SelfType > SharedPointer
Definition: Matrix.hpp:297
CDPL_CHEM_API bool hasMatchConstraints(const Atom &atom)
Definition of the class CDPL::Chem::MatchConstraintList.
Definition of the class CDPL::Chem::FragmentList.
CDPL_CHEM_API double getConformationEnergy(const MolecularGraph &molgraph, std::size_t conf_idx)
CDPL_CHEM_API void setMOL2MoleculeType(MolecularGraph &molgraph, unsigned int type)
CDPL_CHEM_API void setAromaticityFlags(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API int generateINCHIKey(const MolecularGraph &molgraph, std::string &inchi_key)
CDPL_CHEM_API void setAromaticSubstructure(MolecularGraph &molgraph, const Fragment::SharedPointer &substruct)
CDPL_CHEM_API void clearTopologicalDistanceMatrix(MolecularGraph &molgraph)
CDPL_CHEM_API void setPiElectronSystems(MolecularGraph &molgraph, const ElectronSystemList::SharedPointer &pi_systems)
CDPL_CHEM_API void setAtomTypesFromSymbols(MolecularGraph &molgraph, bool overwrite)
CDPL_CHEM_API bool hasMDLDimensionality(const MolecularGraph &molgraph)
CDPL_CHEM_API void setMOL2ChargeType(MolecularGraph &molgraph, unsigned int type)
Definition of the class CDPL::Chem::StringDataBlockItem and the type CDPL::Chem::StringDataBlock.
SparseMatrix< unsigned long > SparseULMatrix
An unbounded sparse matrix holding unsigned integers of type unsigned long.
Definition: Matrix.hpp:1904
CDPL_CHEM_API const MatchConstraintList::SharedPointer & getMatchConstraints(const Atom &atom)
Definition of vector data types.
CDPL_CHEM_API void translateFragment(const MolecularGraph &src_molgraph, const Fragment &src_frag, const MolecularGraph &tgt_molgraph, Fragment &tgt_frag, bool append=false)
CDPL_CHEM_API void canonicalize(MolecularGraph &molgraph, const AtomCompareFunction &func, bool atoms=true, bool atom_nbrs=true, bool bonds=true, bool bond_atoms=false)
CDPL_CHEM_API const FragmentList::SharedPointer & getComponentGroups(const MolecularGraph &molgraph)
const unsigned int DEFAULT
Represents the default set of bond properties.
Definition: BondPropertyFlag.hpp:53
CDPL_CHEM_API const Math::ULMatrix::SharedPointer & getTopologicalDistanceMatrix(const MolecularGraph &molgraph)
CDPL_CHEM_API bool containsMolecularGraph(const MolecularGraph &molgraph, const MolecularGraph &sub_molgraph, bool atoms=true, bool bonds=true)
CDPL_CHEM_API void calcAtomStereoDescriptors(MolecularGraph &molgraph, bool overwrite, std::size_t dim=1, bool check_stc_flag=true)
CDPL_CHEM_API void clearMDLScalingFactor2(MolecularGraph &molgraph)