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* Iterated interface to substructure search * Add a test * Add python unit test * Expose the toTryChunkSize parameter to python * Respect the maxHits parameter; sort the hitset * Treat maxHits=-1 as infinite * Add callback versions of fp and rascal search; conform to C++ style * Add fp and rascal C++ tests * maxHits=-1 tripped me up again * Add fp and rascal python wrappers. Changed the name of the callback-based method to have "Incremental" in the name because the overloaded versions with default arguments can't be reliably selected by the boost python runtime. Probably better to have a different method name anyway since the return type is None instead of a results object. * Delete stray printf. * Run clang-format * Use std::int64_t instead of ssize_t for portability * Make docstrings on callback-based methods more descriptive * Stop incremental search if the callback returns true. * Add an example of incremental synthon search to the getting started docs * trivial commit to force CI rerun * Reformat single line if statements. * Make SearchResultsCallback take const ref input * Fix another one-liner * Oops - another one-liner