David Cosgrove 3dcb6bebd0 Initial Rascal results sort the wrong way round on number of atoms and bonds. (#8258) ...

* Initial results sort the wrong way round on number of atoms and bonds.

* Improve sort for singleLargestFrag.

* Response to review - don't sort the fragment sets twice when opts.singleLargestFrag is true.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

2025-02-27 13:21:38 +01:00

..

data

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

Wrap

Rascal: Add option to specify minimum clique size directly. (#8248)

2025-02-27 13:14:28 +01:00

CMakeLists.txt

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

lap_a_la_scipy.cpp

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

2023-09-02 04:38:45 +02:00

mces_catch.cpp

Initial Rascal results sort the wrong way round on number of atoms and bonds. (#8258)

2025-02-27 13:21:38 +01:00

mces_cluster_catch.cpp

switch to catch2 v3 (#6898)

2023-11-15 06:45:42 +01:00

PartitionSet.cpp

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

PartitionSet.h

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

RascalButinaCluster.cpp

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

RascalCluster.cpp

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

RascalClusterOptions.h

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

RascalDetails.h

Rascal atom and bond equivalences (#7612)

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

RascalMCES.cpp

Initial Rascal results sort the wrong way round on number of atoms and bonds. (#8258)

2025-02-27 13:21:38 +01:00

RascalMCES.h

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

RascalOptions.h

Rascal: Add option to specify minimum clique size directly. (#8248)

2025-02-27 13:14:28 +01:00

RascalResult.cpp

Rascal left some high atomic numbers in the output SMARTS (#8247)

2025-02-27 13:20:37 +01:00

RascalResult.h

Trim results after singleLargestFrag = true applied. (#8202)

2025-01-30 06:32:03 +01:00