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rdkit/Code
Justin Gullingsrud bda9ffbeec Incremental synthon search (#8855)
* 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
2025-11-08 04:27:16 +01:00
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