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RDKit
Open-source cheminformatics and machine learning.
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#include <RGroupDecomp.h>
Public Member Functions | |
RGroupDecompositionParameters (unsigned int labels=AutoDetect, unsigned int strategy=GreedyChunks, unsigned int labelling=AtomMap|MDLRGroup, unsigned int alignment=MCS, unsigned int chunkSize=5, bool matchOnlyAtRGroups=false, bool removeHydrogenOnlyGroups=true, bool removeHydrogensPostMatch=false) | |
bool | prepareCore (RWMol &, const RWMol *alignCore) |
Public Attributes | |
unsigned int | labels |
unsigned int | matchingStrategy |
unsigned int | rgroupLabelling |
unsigned int | alignment |
unsigned int | chunkSize |
bool | onlyMatchAtRGroups |
bool | removeAllHydrogenRGroups |
bool | removeHydrogensPostMatch |
Definition at line 53 of file RGroupDecomp.h.
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inline |
Definition at line 64 of file RGroupDecomp.h.
unsigned int RDKit::RGroupDecompositionParameters::alignment |
Definition at line 57 of file RGroupDecomp.h.
unsigned int RDKit::RGroupDecompositionParameters::chunkSize |
Definition at line 59 of file RGroupDecomp.h.
unsigned int RDKit::RGroupDecompositionParameters::labels |
Definition at line 54 of file RGroupDecomp.h.
unsigned int RDKit::RGroupDecompositionParameters::matchingStrategy |
Definition at line 55 of file RGroupDecomp.h.
bool RDKit::RGroupDecompositionParameters::onlyMatchAtRGroups |
Definition at line 60 of file RGroupDecomp.h.
bool RDKit::RGroupDecompositionParameters::removeAllHydrogenRGroups |
Definition at line 61 of file RGroupDecomp.h.
bool RDKit::RGroupDecompositionParameters::removeHydrogensPostMatch |
Definition at line 62 of file RGroupDecomp.h.
unsigned int RDKit::RGroupDecompositionParameters::rgroupLabelling |
Definition at line 56 of file RGroupDecomp.h.