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RDKit
Open-source cheminformatics and machine learning.
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A single rgroup attached to a given core.
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#include <RGroupData.h>
Public Member Functions | |
RGroupData () | |
void | add (boost::shared_ptr< ROMol > newMol, const std::vector< int > &rlabel_attachments) |
std::map< int, int > | getNumBondsToRlabels () const |
Public Attributes | |
boost::shared_ptr< RWMol > | combinedMol |
std::vector< boost::shared_ptr< ROMol > > | mols |
std::set< std::string > | smilesSet |
std::string | smiles |
std::set< int > | attachments |
bool | is_hydrogen = false |
bool | single_fragment = true |
bool | multiple_attachments = false |
bool | is_linker = false |
bool | labelled = false |
A single rgroup attached to a given core.
Definition at line 27 of file RGroupData.h.
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inline |
Definition at line 43 of file RGroupData.h.
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inline |
Definition at line 45 of file RGroupData.h.
References attachments, combinedMol, RDKit::combineMols(), RDKit::common_properties::internalRgroupSmiles, is_linker, labelled, mols, RDKit::MolToSmiles(), single_fragment, smiles, and smilesSet.
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inline |
Definition at line 78 of file RGroupData.h.
References combinedMol, RDKit::RDProps::getPropIfPresent(), and RDKit::RLABEL.
std::set<int> RDKit::RGroupData::attachments |
Definition at line 32 of file RGroupData.h.
Referenced by add().
boost::shared_ptr<RWMol> RDKit::RGroupData::combinedMol |
Definition at line 28 of file RGroupData.h.
Referenced by add(), getNumBondsToRlabels(), and RDKit::RGroupDecompData::relabelRGroup().
bool RDKit::RGroupData::is_hydrogen = false |
Definition at line 33 of file RGroupData.h.
bool RDKit::RGroupData::is_linker = false |
Definition at line 36 of file RGroupData.h.
Referenced by add().
bool RDKit::RGroupData::labelled = false |
Definition at line 37 of file RGroupData.h.
Referenced by add(), and RDKit::RGroupDecompData::relabelRGroup().
std::vector<boost::shared_ptr<ROMol> > RDKit::RGroupData::mols |
Definition at line 29 of file RGroupData.h.
Referenced by add().
bool RDKit::RGroupData::multiple_attachments = false |
Definition at line 35 of file RGroupData.h.
bool RDKit::RGroupData::single_fragment = true |
Definition at line 34 of file RGroupData.h.
Referenced by add().
std::string RDKit::RGroupData::smiles |
Definition at line 31 of file RGroupData.h.
Referenced by add().
std::set<std::string> RDKit::RGroupData::smilesSet |
Definition at line 30 of file RGroupData.h.
Referenced by add().