SLNParseOps.h File Reference

#include <vector>
#include <GraphMol/SLNParse/SLNParse.h>
#include <GraphMol/SLNParse/SLNAttribs.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/RDKitQueries.h>
#include <boost/lexical_cast.hpp>

Go to the source code of this file.

Namespaces
namespace	RDKit
namespace	RDKit::SLNParse
Functions
void	RDKit::SLNParse::bookmarkAtomID (RWMol *mp, Atom *atom)
	set a bookmark in the molecule if the atom has an associated ID:
template<typename BondType>
void	RDKit::SLNParse::addBondToMol (RWMol *mp, BondType *bond)
	adds a bond, being careful to handle aromaticity properly
template<typename AtomType>
int	RDKit::SLNParse::startMol (std::vector< RWMol * > &molList, AtomType *firstAtom)
	initialize a molecule
template<typename AtomType, typename BondType>
void	RDKit::SLNParse::addAtomToMol (std::vector< RWMol * > &molList, unsigned int idx, AtomType *atom, BondType *bond)
	adds an atom to a molecule
template<typename AtomType>
void	RDKit::SLNParse::addAtomToMol (std::vector< RWMol * > &molList, unsigned int idx, AtomType *atom)
template<typename BondType>
void	RDKit::SLNParse::closeRingBond (std::vector< RWMol * > &molList, unsigned int molIdx, unsigned int ringIdx, BondType *bond, bool postponeAllowed=true)
	closes an indexed ring in a molecule using the bond provided
void	RDKit::SLNParse::closeRingBond (std::vector< RWMol * > &molList, unsigned int molIdx, unsigned int ringIdx)
template<typename BondType>
int	RDKit::SLNParse::addBranchToMol (std::vector< RWMol * > &molList, unsigned int molIdx, unsigned int branchIdx, BondType *&bond)
int	RDKit::SLNParse::addBranchToMol (std::vector< RWMol * > &molList, unsigned int molIdx, unsigned int branchIdx)
int	RDKit::SLNParse::addFragToMol (std::vector< RWMol * > &molList, unsigned int molIdx, unsigned int fragIdx)
	adds the atoms and bonds from a fragment to the molecule, sets no bond between them
template<typename T>
std::string	RDKit::SLNParse::convertToString (T val)
	convenience function to convert the argument to a string
void	RDKit::SLNParse::CleanupAfterParseError (RWMol *mol)