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RDKit
Open-source cheminformatics and machine learning.
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#include <RGroupDecompParams.h>
Public Member Functions | |
unsigned int | autoGetLabels (const RWMol &) |
bool | prepareCore (RWMol &, const RWMol *alignCore) |
void | addDummyAtomsToUnlabelledCoreAtoms (RWMol &core) |
RGroupDecompositionParameters () | |
Public Attributes | |
unsigned int | labels = AutoDetect |
unsigned int | matchingStrategy = GreedyChunks |
unsigned int | scoreMethod = Match |
unsigned int | rgroupLabelling = AtomMap | MDLRGroup |
unsigned int | alignment = MCS |
unsigned int | chunkSize = 5 |
bool | onlyMatchAtRGroups = false |
only allow rgroup decomposition at the specified rgroups | |
bool | removeAllHydrogenRGroups = true |
remove all user-defined rgroups that only have hydrogens | |
bool | removeAllHydrogenRGroupsAndLabels = true |
bool | removeHydrogensPostMatch = true |
remove all hydrogens from the output molecules | |
bool | allowNonTerminalRGroups = false |
allow labelled Rgroups of degree 2 or more | |
bool | allowMultipleRGroupsOnUnlabelled = false |
double | timeout = -1.0 |
timeout in seconds. <=0 indicates no timeout | |
int | gaPopulationSize = -1 |
int | gaMaximumOperations = -1 |
int | gaNumberOperationsWithoutImprovement = -1 |
int | gaRandomSeed = -1 |
int | gaNumberRuns = 1 |
bool | gaParallelRuns = false |
SubstructMatchParameters | substructmatchParams |
Definition at line 56 of file RGroupDecompParams.h.
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inline |
Definition at line 111 of file RGroupDecompParams.h.
References RDKit::SubstructMatchParameters::useChirality.
Definition at line 61 of file RGroupDecompParams.h.
Definition at line 76 of file RGroupDecompParams.h.
allow labelled Rgroups of degree 2 or more
Definition at line 74 of file RGroupDecompParams.h.
Definition at line 63 of file RGroupDecompParams.h.
int RDKit::RGroupDecompositionParameters::gaMaximumOperations = -1 |
Definition at line 94 of file RGroupDecompParams.h.
int RDKit::RGroupDecompositionParameters::gaNumberOperationsWithoutImprovement = -1 |
Definition at line 97 of file RGroupDecompParams.h.
int RDKit::RGroupDecompositionParameters::gaNumberRuns = 1 |
Definition at line 101 of file RGroupDecompParams.h.
Definition at line 106 of file RGroupDecompParams.h.
int RDKit::RGroupDecompositionParameters::gaPopulationSize = -1 |
Definition at line 92 of file RGroupDecompParams.h.
int RDKit::RGroupDecompositionParameters::gaRandomSeed = -1 |
Definition at line 99 of file RGroupDecompParams.h.
unsigned int RDKit::RGroupDecompositionParameters::labels = AutoDetect |
Definition at line 57 of file RGroupDecompParams.h.
unsigned int RDKit::RGroupDecompositionParameters::matchingStrategy = GreedyChunks |
Definition at line 58 of file RGroupDecompParams.h.
only allow rgroup decomposition at the specified rgroups
Definition at line 65 of file RGroupDecompParams.h.
remove all user-defined rgroups that only have hydrogens
Definition at line 67 of file RGroupDecompParams.h.
remove all user-defined rgroups that only have hydrogens, and also remove the corresponding labels from the core
Definition at line 70 of file RGroupDecompParams.h.
remove all hydrogens from the output molecules
Definition at line 72 of file RGroupDecompParams.h.
Definition at line 60 of file RGroupDecompParams.h.
Definition at line 59 of file RGroupDecompParams.h.
SubstructMatchParameters RDKit::RGroupDecompositionParameters::substructmatchParams |
Definition at line 109 of file RGroupDecompParams.h.
double RDKit::RGroupDecompositionParameters::timeout = -1.0 |
timeout in seconds. <=0 indicates no timeout
Definition at line 78 of file RGroupDecompParams.h.