RDKit
Open-source cheminformatics and machine learning.
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FileParserUtils.h File Reference
#include <string>
#include <iostream>
#include <boost/lexical_cast.hpp>
#include <boost/algorithm/string.hpp>

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Namespaces

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

Functions

template<typename T >
RDKit::FileParserUtils::stripSpacesAndCast (const std::string &input, bool acceptSpaces=false)
 
int RDKit::FileParserUtils::toInt (const std::string &input, bool acceptSpaces=false)
 
double RDKit::FileParserUtils::toDouble (const std::string &input, bool acceptSpaces=true)
 
std::string RDKit::FileParserUtils::getV3000Line (std::istream *inStream, unsigned int &line)
 
bool RDKit::FileParserUtils::ParseV3000CTAB (std::istream *inStream, unsigned int &line, RWMol *mol, Conformer *&conf, bool &chiralityPossible, unsigned int &nAtoms, unsigned int &nBonds, bool strictParsing=true, bool expectMEND=true)
 
bool RDKit::FileParserUtils::ParseV2000CTAB (std::istream *inStream, unsigned int &line, RWMol *mol, Conformer *&conf, bool &chiralityPossible, unsigned int &nAtoms, unsigned int &nBonds, bool strictParsing=true)
 
Atom * RDKit::FileParserUtils::replaceAtomWithQueryAtom (RWMol *mol, Atom *atom)