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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_UTILITYFUNCTIONS_HPP
30 #define CDPL_CHEM_UTILITYFUNCTIONS_HPP
84 #endif // CDPL_CHEM_UTILITYFUNCTIONS_HPP
Definition of the class CDPL::Chem::Molecule.
Definition of the preprocessor macro CDPL_CHEM_API.
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL_CHEM_API const std::string & getSybylBondTypeString(unsigned int sybyl_type)
Bond.
Definition: Bond.hpp:50
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
CDPL_CHEM_API void extendBoundingBox(Math::Vector3D &min, Math::Vector3D &max, const Math::Vector3D &coords, bool reset=false)
Fragment.
Definition: Fragment.hpp:52
CDPL_CHEM_API bool atomTypesMatch(unsigned int qry_type, unsigned int tgt_type)
std::shared_ptr< Molecule > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated Molecule instances.
Definition: Molecule.hpp:55
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
Molecule.
Definition: Molecule.hpp:49
CDPL_CHEM_API bool containsFragmentWithMinSize(const FragmentList &frag_list, std::size_t min_size)
CDPL_CHEM_API Molecule::SharedPointer parseSMILES(const std::string &smiles)
CDPL_CHEM_API bool isNotAromatic(const Fragment &ring, const MolecularGraph &molgraph)
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
CDPL_CHEM_API bool insideBoundingBox(const AtomContainer &cntnr, const Math::Vector3D &min, const Math::Vector3D &max, const Atom3DCoordinatesFunction &coords_func)
CDPL_CHEM_API bool isAromatic(const Fragment &ring, const MolecularGraph &molgraph, const Util::BitSet &arom_bond_mask)
The namespace of the Chemical Data Processing Library.
CDPL_CHEM_API const std::string & getSybylAtomTypeString(unsigned int sybyl_type)
CDPL_CHEM_API bool containsFragmentWithBond(const FragmentList &frag_list, const Bond &bond)
CDPL_CHEM_API unsigned int sybylToAtomType(unsigned int sybyl_type)
Definition of the class CDPL::Chem::FragmentList.
CDPL_CHEM_API Molecule::SharedPointer parseSMARTS(const std::string &smarts, bool init_qry=true)
Definition of vector data types.