David Cosgrove 80381c61fd Rascal atom and bond equivalences (#7612) ...

* C++ implementation of equivalent atoms via SMARTS.

* Python wrapper.

* Tidy.

* Check for too many classes.

* Better handling of spaces in split.

* Pass string by reference.  Doh.

* Add ignoreBondOrders option.

2024-07-23 06:02:33 +02:00

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