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RDKit
Open-source cheminformatics and machine learning.
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RCore is the core common to a series of molecules. More...
#include <RGroupCore.h>
Public Member Functions | |
RCore () | |
RCore (const RWMol &c) | |
void | init () |
bool | isCoreAtomUserLabelled (int idx) const |
void | countUserRGroups () |
void | findIndicesWithRLabel () |
ROMOL_SPTR | replaceCoreAtomsWithMolMatches (bool &hasCoreDummies, const ROMol &mol, const MatchVectType &match) const |
RWMOL_SPTR | coreWithMatches (const ROMol &coreReplacedAtoms) const |
std::vector< MatchVectType > | matchTerminalUserRGroups (const RWMol &target, MatchVectType match, const SubstructMatchParameters &sssParams) const |
bool | isTerminalRGroupWithUserLabel (const int idx) const |
bool | checkAllBondsToAttachmentPointPresent (const ROMol &mol, const int attachmentIdx, const MatchVectType &mapping) const |
Public Attributes | |
boost::shared_ptr< RWMol > | core |
boost::shared_ptr< RWMol > | matchingMol |
boost::shared_ptr< RWMol > | labelledCore |
boost::dynamic_bitset | core_atoms_with_user_labels |
size_t | numberUserRGroups = 0 |
RCore is the core common to a series of molecules.
Definition at line 24 of file RGroupCore.h.
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inline |
Definition at line 34 of file RGroupCore.h.
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inline |
Definition at line 35 of file RGroupCore.h.
References init().
bool RDKit::RCore::checkAllBondsToAttachmentPointPresent | ( | const ROMol & | mol, |
const int | attachmentIdx, | ||
const MatchVectType & | mapping | ||
) | const |
RWMOL_SPTR RDKit::RCore::coreWithMatches | ( | const ROMol & | coreReplacedAtoms | ) | const |
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inline |
Definition at line 43 of file RGroupCore.h.
References core_atoms_with_user_labels, and numberUserRGroups.
void RDKit::RCore::findIndicesWithRLabel | ( | ) |
void RDKit::RCore::init | ( | ) |
Referenced by RCore().
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inline |
Definition at line 39 of file RGroupCore.h.
References core_atoms_with_user_labels.
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inline |
Definition at line 67 of file RGroupCore.h.
std::vector<MatchVectType> RDKit::RCore::matchTerminalUserRGroups | ( | const RWMol & | target, |
MatchVectType | match, | ||
const SubstructMatchParameters & | sssParams | ||
) | const |
ROMOL_SPTR RDKit::RCore::replaceCoreAtomsWithMolMatches | ( | bool & | hasCoreDummies, |
const ROMol & | mol, | ||
const MatchVectType & | match | ||
) | const |
boost::shared_ptr<RWMol> RDKit::RCore::core |
Definition at line 25 of file RGroupCore.h.
boost::dynamic_bitset RDKit::RCore::core_atoms_with_user_labels |
Definition at line 31 of file RGroupCore.h.
Referenced by countUserRGroups(), and isCoreAtomUserLabelled().
boost::shared_ptr<RWMol> RDKit::RCore::labelledCore |
Definition at line 28 of file RGroupCore.h.
boost::shared_ptr<RWMol> RDKit::RCore::matchingMol |
Definition at line 27 of file RGroupCore.h.
size_t RDKit::RCore::numberUserRGroups = 0 |
Definition at line 33 of file RGroupCore.h.
Referenced by countUserRGroups().