![]() |
RDKit
Open-source cheminformatics and machine learning.
|
#include <RGroupDecomp.h>
Public Member Functions | |
unsigned int | autoGetLabels (const RWMol &) |
bool | prepareCore (RWMol &, const RWMol *alignCore) |
Public Attributes | |
unsigned int | labels = AutoDetect |
unsigned int | matchingStrategy = GreedyChunks |
unsigned int | rgroupLabelling = AtomMap | MDLRGroup |
unsigned int | alignment = MCS |
unsigned int | chunkSize = 5 |
bool | onlyMatchAtRGroups = false |
bool | removeAllHydrogenRGroups = true |
bool | removeHydrogensPostMatch = true |
double | timeout = -1.0 |
timeout in seconds. <=0 indicates no timeout More... | |
Definition at line 59 of file RGroupDecomp.h.
unsigned int RDKit::RGroupDecompositionParameters::autoGetLabels | ( | const RWMol & | ) |
Referenced by RDKit::RGroupDecompData::prepareCores().
unsigned int RDKit::RGroupDecompositionParameters::alignment = MCS |
Definition at line 63 of file RGroupDecomp.h.
unsigned int RDKit::RGroupDecompositionParameters::chunkSize = 5 |
Definition at line 65 of file RGroupDecomp.h.
unsigned int RDKit::RGroupDecompositionParameters::labels = AutoDetect |
Definition at line 60 of file RGroupDecomp.h.
unsigned int RDKit::RGroupDecompositionParameters::matchingStrategy = GreedyChunks |
Definition at line 61 of file RGroupDecomp.h.
bool RDKit::RGroupDecompositionParameters::onlyMatchAtRGroups = false |
Definition at line 66 of file RGroupDecomp.h.
Referenced by RDKit::RGroupDecompData::prepareCores().
bool RDKit::RGroupDecompositionParameters::removeAllHydrogenRGroups = true |
Definition at line 67 of file RGroupDecomp.h.
Referenced by RDKit::RGroupDecompData::GetCurrentBestPermutation().
bool RDKit::RGroupDecompositionParameters::removeHydrogensPostMatch = true |
Definition at line 68 of file RGroupDecomp.h.
Referenced by RDKit::RGroupDecompData::relabelRGroup().
Definition at line 62 of file RGroupDecomp.h.
Referenced by RDKit::RGroupDecompData::setRlabel().
double RDKit::RGroupDecompositionParameters::timeout = -1.0 |
timeout in seconds. <=0 indicates no timeout
Definition at line 69 of file RGroupDecomp.h.
Referenced by RDKit::RGroupDecompData::process().