A single rgroup attached to a given core.
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#include <RGroupData.h>
A single rgroup attached to a given core.
Definition at line 22 of file RGroupData.h.
◆ RGroupData()
RDKit::RGroupData::RGroupData |
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◆ add()
void RDKit::RGroupData::add |
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const ROMOL_SPTR & | newMol, |
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const std::vector< int > & | rlabel_attachments ) |
◆ getCoreLabel()
static const std::string & RDKit::RGroupData::getCoreLabel |
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◆ getMolLabel()
static const std::string & RDKit::RGroupData::getMolLabel |
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◆ getNumBondsToRlabels()
std::map< int, int > RDKit::RGroupData::getNumBondsToRlabels |
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◆ getRGroupLabel()
static std::string RDKit::RGroupData::getRGroupLabel |
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int | rlabel | ) |
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◆ isMolHydrogen()
static bool RDKit::RGroupData::isMolHydrogen |
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const ROMol & | mol | ) |
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◆ toString()
std::string RDKit::RGroupData::toString |
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◆ attachments
std::set<int> RDKit::RGroupData::attachments |
◆ combinedMol
◆ fingerprint
◆ fingerprintOnBits
std::vector<int> RDKit::RGroupData::fingerprintOnBits |
◆ is_hydrogen
bool RDKit::RGroupData::is_hydrogen = false |
◆ is_linker
bool RDKit::RGroupData::is_linker = false |
◆ labelled
bool RDKit::RGroupData::labelled = false |
◆ mols
◆ single_fragment
bool RDKit::RGroupData::single_fragment = true |
◆ smiles
std::string RDKit::RGroupData::smiles |
◆ smilesVect
std::vector<std::string> RDKit::RGroupData::smilesVect |
The documentation for this struct was generated from the following file: