RDKit
Open-source cheminformatics and machine learning.
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
 

Includes a bunch of functionality for handling Atom and Bond queries.


namespace  RDKit::SLNParse

Functions

template<typename AtomType >
int RDKit::SLNParse::startMol (std::vector< RWMol * > &molList, AtomType *firstAtom, bool doingQuery)
 initialize a molecule
template<typename AtomType , typename BondType >
void RDKit::SLNParse::addAtomToMol (std::vector< RWMol * > &molList, unsigned int idx, AtomType *atom, BondType *bond, bool doingQuery)
 adds an atom to a molecule
template<typename AtomType >
void RDKit::SLNParse::addAtomToMol (std::vector< RWMol * > &molList, unsigned int idx, AtomType *atom, bool doingQuery)
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)
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