57 unsigned int labels = RGroupLabels::AutoDetect;
58 unsigned int matchingStrategy = RGroupMatching::GreedyChunks;
59 unsigned int scoreMethod = RGroupScore::Match;
60 unsigned int rgroupLabelling =
61 RGroupLabelling::AtomMap | RGroupLabelling::MDLRGroup;
62 unsigned int alignment = RGroupCoreAlignment::MCS;
64 unsigned int chunkSize = 5;
66 bool onlyMatchAtRGroups =
false;
68 bool removeAllHydrogenRGroups =
true;
71 bool removeAllHydrogenRGroupsAndLabels =
true;
73 bool removeHydrogensPostMatch =
true;
75 bool allowNonTerminalRGroups =
false;
77 bool allowMultipleRGroupsOnUnlabelled =
false;
79 bool doTautomers =
false;
80 bool doEnumeration =
false;
87 bool includeTargetMolInResults =
false;
89 double timeout = -1.0;
103 int gaPopulationSize = -1;
105 int gaMaximumOperations = -1;
108 int gaNumberOperationsWithoutImprovement = -1;
110 int gaRandomSeed = -1;
112 int gaNumberRuns = 1;
114#ifdef RDK_BUILD_THREADSAFE_SSS
115 bool gaParallelRuns =
true;
117 bool gaParallelRuns =
false;
126 void checkNonTerminal(
const Atom &atom)
const;