#include <TautomerQuery.h>
Definition at line 36 of file TautomerQuery.h.
◆ TautomerQuery() [1/3]
RDKit::TautomerQuery::TautomerQuery |
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std::vector< ROMOL_SPTR > | tautomers, |
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const ROMol *const | templateMolecule, |
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std::vector< size_t > | modifiedAtoms, |
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std::vector< size_t > | modifiedBonds ) |
◆ TautomerQuery() [2/3]
RDKit::TautomerQuery::TautomerQuery |
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const TautomerQuery & | other | ) |
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◆ TautomerQuery() [3/3]
RDKit::TautomerQuery::TautomerQuery |
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const std::string & | pickle | ) |
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◆ fromMol()
static TautomerQuery * RDKit::TautomerQuery::fromMol |
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const ROMol & | molecule, |
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const std::string & | tautomerTransformFile = std::string() ) |
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◆ getModifiedAtoms()
const std::vector< size_t > RDKit::TautomerQuery::getModifiedAtoms |
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const |
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◆ getModifiedBonds()
const std::vector< size_t > RDKit::TautomerQuery::getModifiedBonds |
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const |
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◆ getTautomers()
const std::vector< ROMOL_SPTR > RDKit::TautomerQuery::getTautomers |
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const |
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◆ getTemplateMolecule()
const ROMol & RDKit::TautomerQuery::getTemplateMolecule |
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const |
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◆ initFromStream()
void RDKit::TautomerQuery::initFromStream |
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std::istream & | ss | ) |
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initializes from a stream pickle
◆ initFromString()
void RDKit::TautomerQuery::initFromString |
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const std::string & | text | ) |
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initializes from a string pickle
◆ isSubstructOf()
◆ patternFingerprintTarget()
static ExplicitBitVect * RDKit::TautomerQuery::patternFingerprintTarget |
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const ROMol & | target, |
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unsigned int | fpSize = 2048U ) |
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◆ patternFingerprintTemplate()
ExplicitBitVect * RDKit::TautomerQuery::patternFingerprintTemplate |
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unsigned int | fpSize = 2048U | ) |
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◆ serialize()
std::string RDKit::TautomerQuery::serialize |
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returns a string with a serialized (pickled) representation
◆ substructOf()
◆ toStream()
void RDKit::TautomerQuery::toStream |
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std::ostream & | ss | ) |
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serializes (pickles) to a stream
◆ TautomerQueryMatcher
friend class TautomerQueryMatcher |
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friend |
The documentation for this class was generated from the following file: