FragmentGenerator.
More...
#include <FragmentGenerator.hpp>
◆ SharedPointer
◆ FragmentFilterFunction
◆ ConstFragmentationRuleIterator
◆ FragmentationRuleIterator
◆ ConstExcludePatternIterator
◆ ExcludePatternIterator
◆ ConstFragmentLinkIterator
◆ FragmentGenerator() [1/2]
CDPL::Chem::FragmentGenerator::FragmentGenerator |
( |
| ) |
|
Constructs the FragmentGenerator
instance.
◆ FragmentGenerator() [2/2]
◆ ~FragmentGenerator()
virtual CDPL::Chem::FragmentGenerator::~FragmentGenerator |
( |
| ) |
|
|
inlinevirtual |
◆ operator=()
◆ addFragmentationRule() [1/2]
◆ addFragmentationRule() [2/2]
void CDPL::Chem::FragmentGenerator::addFragmentationRule |
( |
const FragmentationRule & |
rule | ) |
|
◆ getFragmentationRule() [1/2]
const FragmentationRule& CDPL::Chem::FragmentGenerator::getFragmentationRule |
( |
std::size_t |
idx | ) |
const |
◆ getFragmentationRule() [2/2]
FragmentationRule& CDPL::Chem::FragmentGenerator::getFragmentationRule |
( |
std::size_t |
idx | ) |
|
◆ getFragmentationRulesBegin() [1/2]
◆ getFragmentationRulesEnd() [1/2]
◆ getFragmentationRulesBegin() [2/2]
◆ getFragmentationRulesEnd() [2/2]
◆ removeFragmentationRule()
void CDPL::Chem::FragmentGenerator::removeFragmentationRule |
( |
std::size_t |
idx | ) |
|
◆ getNumFragmentationRules()
std::size_t CDPL::Chem::FragmentGenerator::getNumFragmentationRules |
( |
| ) |
const |
◆ clearFragmentationRules()
void CDPL::Chem::FragmentGenerator::clearFragmentationRules |
( |
| ) |
|
◆ addExcludePattern() [1/3]
◆ addExcludePattern() [2/3]
◆ addExcludePattern() [3/3]
void CDPL::Chem::FragmentGenerator::addExcludePattern |
( |
const ExcludePattern & |
excl_ptn | ) |
|
◆ getExcludePattern() [1/2]
const ExcludePattern& CDPL::Chem::FragmentGenerator::getExcludePattern |
( |
std::size_t |
idx | ) |
const |
◆ getExcludePattern() [2/2]
ExcludePattern& CDPL::Chem::FragmentGenerator::getExcludePattern |
( |
std::size_t |
idx | ) |
|
◆ getExcludePatternsBegin() [1/2]
◆ getExcludePatternsEnd() [1/2]
◆ getExcludePatternsBegin() [2/2]
◆ getExcludePatternsEnd() [2/2]
◆ removeExcludePattern()
void CDPL::Chem::FragmentGenerator::removeExcludePattern |
( |
std::size_t |
idx | ) |
|
◆ getNumExcludePatterns()
std::size_t CDPL::Chem::FragmentGenerator::getNumExcludePatterns |
( |
| ) |
const |
◆ clearExcludePatterns()
void CDPL::Chem::FragmentGenerator::clearExcludePatterns |
( |
| ) |
|
◆ splitBondsIncluded()
bool CDPL::Chem::FragmentGenerator::splitBondsIncluded |
( |
| ) |
const |
◆ includeSplitBonds()
void CDPL::Chem::FragmentGenerator::includeSplitBonds |
( |
bool |
include | ) |
|
◆ getFragmentFilterFunction()
◆ setFragmentFilterFunction()
◆ generate()
◆ getNumFragmentLinks()
std::size_t CDPL::Chem::FragmentGenerator::getNumFragmentLinks |
( |
| ) |
const |
◆ getFragmentLink()
const FragmentLink& CDPL::Chem::FragmentGenerator::getFragmentLink |
( |
std::size_t |
idx | ) |
const |
◆ getFragmentLinksBegin()
◆ getFragmentLinksEnd()
The documentation for this class was generated from the following file: