SmilesParseOps.h File Reference

#include <RDGeneral/export.h>
#include <GraphMol/Bond.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	SmilesParseOps
namespace	SmilesParseOps::detail

Functions
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::CheckRingClosureBranchStatus (RDKit::Atom *atom, RDKit::RWMol *mp)
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::ReportParseError (const char *message, bool throwIt=true)
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::CleanupAfterParseError (RDKit::RWMol *mol)
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::AddFragToMol (RDKit::RWMol *mol, RDKit::RWMol *frag, RDKit::Bond::BondType bondOrder=RDKit::Bond::UNSPECIFIED, RDKit::Bond::BondDir bondDir=RDKit::Bond::NONE)
RDKIT_SMILESPARSE_EXPORT RDKit::Bond::BondType	SmilesParseOps::GetUnspecifiedBondType (const RDKit::RWMol *mol, const RDKit::Atom *atom1, const RDKit::Atom *atom2)
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::CheckChiralitySpecifications (RDKit::RWMol *mol, bool strict)
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::CloseMolRings (RDKit::RWMol *mol, bool toleratePartials)
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::SetUnspecifiedBondTypes (RDKit::RWMol *mol)
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::AdjustAtomChiralityFlags (RDKit::RWMol *mol)
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::CleanupAfterParsing (RDKit::RWMol *mol)
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::parseCXExtensions (RDKit::RWMol &mol, const std::string &extText, std::string::const_iterator &pos, unsigned int startAtomIdx=0, unsigned int startBondIdx=0)
void	SmilesParseOps::parseCXExtensions (RDKit::RWMol &mol, const std::string &extText, unsigned int startAtomIdx, unsigned int startBondIdx)
RDKIT_SMILESPARSE_EXPORT void	SmilesParseOps::ClearAtomChemicalProps (RDKit::Atom *atom)
	removes formal charge, isotope, etc. Primarily useful for QueryAtoms
RDKIT_SMILESPARSE_EXPORT bool	SmilesParseOps::checkChiralPermutation (int chiralTag, int permutation)
RDKIT_SMILESPARSE_EXPORT RDKit::QueryBond *	SmilesParseOps::getUnspecifiedQueryBond (const RDKit::Atom *a1, const RDKit::Atom *a2)

Variables
constexpr auto	SmilesParseOps::detail::_needsDetectBondStereo = "_needsDetectBondStereo"
constexpr auto	SmilesParseOps::detail::_needsDetectAtomStereo = "_needsDetectAtomStereo"