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RDKit
Open-source cheminformatics and machine learning.
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#include <string>
#include <iostream>
#include <boost/lexical_cast.hpp>
#include <boost/algorithm/string.hpp>
Go to the source code of this file.
Namespaces | |
RDKit | |
Includes a bunch of functionality for handling Atom and Bond queries. | |
RDKit::FileParserUtils | |
Functions | |
template<typename T > | |
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) |