David Cosgrove 1fba446e89 Rascal bond label error (#8199) ...

* Fix atom ordering in bond label.

* Response to review.

---------

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2025-01-29 15:55:43 +01:00

..

data

RASCAL MCES (#6568)

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

Wrap

rename test (#7952)

2024-10-24 10:47:54 +02:00

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

Rascal bond label error (#8199)

2025-01-29 15:55:43 +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

Rascal bond label error (#8199)

2025-01-29 15:55:43 +01:00

RascalMCES.h

RASCAL MCES (#6568)

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

RascalOptions.h

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

RascalResult.cpp

Rascal atom and bond equivalences (#7612)

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

RascalResult.h

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

2025-01-28 14:04:16 +01:00