Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
Chem/UtilityFunctions.hpp File Reference

Declaration of miscellaneous utility functions. More...

#include <cstddef>
#include <string>
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/Molecule.hpp"
#include "CDPL/Chem/FragmentList.hpp"
#include "CDPL/Util/BitSet.hpp"
#include "CDPL/Math/Vector.hpp"

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Namespaces

 CDPL
 The namespace of the Chemical Data Processing Library.
 
 CDPL::Chem
 Contains classes and functions related to chemistry.
 

Functions

CDPL_CHEM_API Molecule::SharedPointer CDPL::Chem::parseSMARTS (const std::string &smarts, bool init_qry=true)
 
CDPL_CHEM_API bool CDPL::Chem::parseSMARTS (const std::string &smarts, Molecule &mol, bool init_qry=true)
 
CDPL_CHEM_API Molecule::SharedPointer CDPL::Chem::parseSMILES (const std::string &smiles)
 
CDPL_CHEM_API bool CDPL::Chem::parseSMILES (const std::string &smiles, Molecule &mol)
 
CDPL_CHEM_API void CDPL::Chem::extendBoundingBox (Math::Vector3D &min, Math::Vector3D &max, const Math::Vector3D &coords, bool reset=false)
 
CDPL_CHEM_API bool CDPL::Chem::insideBoundingBox (const Math::Vector3D &min, const Math::Vector3D &max, const Math::Vector3D &coords)
 
CDPL_CHEM_API bool CDPL::Chem::isAromatic (const Fragment &ring, const MolecularGraph &molgraph, const Util::BitSet &arom_bond_mask)
 
CDPL_CHEM_API bool CDPL::Chem::isNotAromatic (const Fragment &ring, const MolecularGraph &molgraph)
 
CDPL_CHEM_API bool CDPL::Chem::containsFragmentWithBond (const FragmentList &frag_list, const Bond &bond)
 
CDPL_CHEM_API bool CDPL::Chem::containsFragmentWithMinSize (const FragmentList &frag_list, std::size_t min_size)
 
CDPL_CHEM_API bool CDPL::Chem::atomTypesMatch (unsigned int qry_type, unsigned int tgt_type)
 
CDPL_CHEM_API unsigned int CDPL::Chem::sybylToAtomType (unsigned int sybyl_type)
 
CDPL_CHEM_API const std::string & CDPL::Chem::getSybylAtomTypeString (unsigned int sybyl_type)
 
CDPL_CHEM_API const std::string & CDPL::Chem::getSybylBondTypeString (unsigned int sybyl_type)
 

Detailed Description

Declaration of miscellaneous utility functions.