Open-source cheminformatics and machine learning.
SmilesParseOps Namespace Reference


void CheckRingClosureBranchStatus (RDKit::Atom *atom, RDKit::RWMol *mp)
void ReportParseError (const char *message, bool throwIt=true)
void CleanupAfterParseError (RDKit::RWMol *mol)
void AddFragToMol (RDKit::RWMol *mol, RDKit::RWMol *frag, RDKit::Bond::BondType bondOrder=RDKit::Bond::UNSPECIFIED, RDKit::Bond::BondDir bondDir=RDKit::Bond::NONE, bool closeRings=false, bool doingQuery=false)
RDKit::Bond::BondType GetUnspecifiedBondType (const RDKit::RWMol *mol, const RDKit::Atom *atom1, const RDKit::Atom *atom2)
void CloseMolRings (RDKit::RWMol *mol, bool toleratePartials)
void AdjustAtomChiralityFlags (RDKit::RWMol *mol)
void CleanupAfterParsing (RDKit::RWMol *mol)
void parseCXExtensions (RDKit::RWMol &mol, const std::string &extText, std::string::const_iterator &pos)

Function Documentation

void SmilesParseOps::AddFragToMol ( RDKit::RWMol mol,
RDKit::RWMol frag,
RDKit::Bond::BondType  bondOrder = RDKit::Bond::UNSPECIFIED,
RDKit::Bond::BondDir  bondDir = RDKit::Bond::NONE,
bool  closeRings = false,
bool  doingQuery = false 
void SmilesParseOps::AdjustAtomChiralityFlags ( RDKit::RWMol mol)
void SmilesParseOps::CheckRingClosureBranchStatus ( RDKit::Atom atom,
RDKit::RWMol mp 
void SmilesParseOps::CleanupAfterParseError ( RDKit::RWMol mol)

Definition at line 303 of file SLNParseOps.h.


void SmilesParseOps::CleanupAfterParsing ( RDKit::RWMol mol)
void SmilesParseOps::CloseMolRings ( RDKit::RWMol mol,
bool  toleratePartials 
RDKit::Bond::BondType SmilesParseOps::GetUnspecifiedBondType ( const RDKit::RWMol mol,
const RDKit::Atom atom1,
const RDKit::Atom atom2 
void SmilesParseOps::parseCXExtensions ( RDKit::RWMol mol,
const std::string &  extText,
std::string::const_iterator &  pos 
void SmilesParseOps::ReportParseError ( const char *  message,
bool  throwIt = true