Chemical Data Processing Library C++ API - Version 1.1.1
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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"
Go to the source code of this file.
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) |
Declaration of miscellaneous utility functions.