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RDKit
Open-source cheminformatics and machine learning.
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Functions | |
template<typename T > | |
T | stripSpacesAndCast (const std::string &input, bool acceptSpaces=false) |
int | toInt (const std::string &input, bool acceptSpaces=false) |
double | toDouble (const std::string &input, bool acceptSpaces=true) |
std::string | getV3000Line (std::istream *inStream, unsigned int &line) |
bool | 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 | ParseV2000CTAB (std::istream *inStream, unsigned int &line, RWMol *mol, Conformer *&conf, bool &chiralityPossible, unsigned int &nAtoms, unsigned int &nBonds, bool strictParsing=true) |
Atom * | replaceAtomWithQueryAtom (RWMol *mol, Atom *atom) |
std::string RDKit::FileParserUtils::getV3000Line | ( | std::istream * | inStream, |
unsigned int & | line | ||
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Referenced by stripSpacesAndCast().
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 |
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Referenced by stripSpacesAndCast().
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 , |
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bool | expectMEND = true |
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Referenced by stripSpacesAndCast().
Referenced by stripSpacesAndCast().
T RDKit::FileParserUtils::stripSpacesAndCast | ( | const std::string & | input, |
bool | acceptSpaces = false |
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Definition at line 24 of file FileParserUtils.h.
References getV3000Line(), ParseV2000CTAB(), ParseV3000CTAB(), replaceAtomWithQueryAtom(), toDouble(), and toInt().
double RDKit::FileParserUtils::toDouble | ( | const std::string & | input, |
bool | acceptSpaces = true |
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Referenced by stripSpacesAndCast().
int RDKit::FileParserUtils::toInt | ( | const std::string & | input, |
bool | acceptSpaces = false |
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Referenced by stripSpacesAndCast().