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 () | |
Definition at line 56 of file RGroupDecompParams.h.
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inline |
Definition at line 114 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.
Definition at line 79 of file RGroupDecompParams.h.
Definition at line 78 of file RGroupDecompParams.h.
int RDKit::RGroupDecompositionParameters::gaMaximumOperations = -1 |
Definition at line 97 of file RGroupDecompParams.h.
int RDKit::RGroupDecompositionParameters::gaNumberOperationsWithoutImprovement = -1 |
Definition at line 100 of file RGroupDecompParams.h.
int RDKit::RGroupDecompositionParameters::gaNumberRuns = 1 |
Definition at line 104 of file RGroupDecompParams.h.
Definition at line 109 of file RGroupDecompParams.h.
int RDKit::RGroupDecompositionParameters::gaPopulationSize = -1 |
Definition at line 95 of file RGroupDecompParams.h.
int RDKit::RGroupDecompositionParameters::gaRandomSeed = -1 |
Definition at line 102 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 112 of file RGroupDecompParams.h.
double RDKit::RGroupDecompositionParameters::timeout = -1.0 |
timeout in seconds. <=0 indicates no timeout
Definition at line 81 of file RGroupDecompParams.h.