RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <vector>
#include <GraphMol/SLNParse/SLNParse.h>
#include <GraphMol/SLNParse/SLNAttribs.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/RDKitQueries.h>
#include <RDGeneral/BoostStartInclude.h>
#include <boost/lexical_cast.hpp>
#include <RDGeneral/BoostEndInclude.h>
Go to the source code of this file.
Namespaces | |
namespace | RDKit |
Std stuff. | |
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) |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. | |
template<typename BondType > | |
void | RDKit::SLNParse::closeRingBond (std::vector< RWMol * > &molList, unsigned int molIdx, unsigned int ringIdx, BondType *bond, bool postponeAllowed=true) |
void | RDKit::SLNParse::closeRingBond (std::vector< RWMol * > &molList, unsigned int molIdx, unsigned int ringIdx) |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. | |
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) |
This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. | |
int | RDKit::SLNParse::addFragToMol (std::vector< RWMol * > &molList, unsigned int molIdx, unsigned int fragIdx) |
template<typename T > | |
std::string | RDKit::SLNParse::convertToString (T val) |
convenience function to convert the argument to a string | |