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.

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..

data

RASCAL MCES (#6568)

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Wrap

Rascal atom and bond equivalences (#7612)

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CMakeLists.txt

RASCAL MCES (#6568)

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lap_a_la_scipy.cpp

Fail CI builds on compiler warnings + some fixes (#6675)

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mces_catch.cpp

Rascal atom and bond equivalences (#7612)

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mces_cluster_catch.cpp

switch to catch2 v3 (#6898)

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PartitionSet.cpp

RASCAL MCES (#6568)

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PartitionSet.h

RASCAL MCES (#6568)

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RascalButinaCluster.cpp

RASCAL MCES (#6568)

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RascalCluster.cpp

RASCAL MCES (#6568)

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RascalClusterOptions.h

RASCAL MCES (#6568)

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RascalDetails.h

Rascal atom and bond equivalences (#7612)

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RascalMCES.cpp

Rascal atom and bond equivalences (#7612)

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RascalMCES.h

RASCAL MCES (#6568)

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RascalOptions.h

Rascal atom and bond equivalences (#7612)

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RascalResult.cpp

Rascal atom and bond equivalences (#7612)

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RascalResult.h

Rascal atom and bond equivalences (#7612)

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