RDKit
Open-source cheminformatics and machine learning.
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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::QueryBondSmilesParseOps::getUnspecifiedQueryBond (const RDKit::Atom *a1, const RDKit::Atom *a2)
 

Variables

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