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

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Namespaces

namespace  RDKit
 

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


namespace  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)
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