#include <RGroupDecomp.h>
Definition at line 55 of file RGroupDecomp.h.
◆ RGroupDecompositionParameters()
RDKit::RGroupDecompositionParameters::RGroupDecompositionParameters |
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unsigned int |
labels = AutoDetect , |
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unsigned int |
strategy = GreedyChunks , |
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unsigned int |
labelling = AtomMap | MDLRGroup , |
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unsigned int |
alignment = MCS , |
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unsigned int |
chunkSize = 5 , |
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bool |
matchOnlyAtRGroups = false , |
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bool |
removeHydrogenOnlyGroups = true , |
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bool |
removeHydrogensPostMatch = true |
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) |
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inline |
◆ autoGetLabels()
unsigned int RDKit::RGroupDecompositionParameters::autoGetLabels |
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const RWMol & |
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◆ prepareCore()
bool RDKit::RGroupDecompositionParameters::prepareCore |
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RWMol & |
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const RWMol * |
alignCore |
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) |
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◆ alignment
unsigned int RDKit::RGroupDecompositionParameters::alignment |
◆ chunkSize
unsigned int RDKit::RGroupDecompositionParameters::chunkSize |
◆ labels
unsigned int RDKit::RGroupDecompositionParameters::labels |
◆ matchingStrategy
unsigned int RDKit::RGroupDecompositionParameters::matchingStrategy |
◆ onlyMatchAtRGroups
bool RDKit::RGroupDecompositionParameters::onlyMatchAtRGroups |
◆ removeAllHydrogenRGroups
bool RDKit::RGroupDecompositionParameters::removeAllHydrogenRGroups |
◆ removeHydrogensPostMatch
bool RDKit::RGroupDecompositionParameters::removeHydrogensPostMatch |
◆ rgroupLabelling
unsigned int RDKit::RGroupDecompositionParameters::rgroupLabelling |
The documentation for this struct was generated from the following file: