Rachel Walker 7d02ac82fd Add RascalMCES option to require complete RingInfo rings (#8305) ...

* Attempt at completeRingsOnly in mces

* changed option name and added a test

* code review

* check aromaticity and bond type matches before checking ring equivalencies

* update if statement

* typo

2025-03-21 13:54:10 +01:00

..

data

RASCAL MCES (#6568)

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

Wrap

Add RascalMCES option to require complete RingInfo rings (#8305)

2025-03-21 13:54:10 +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

Add RascalMCES option to require complete RingInfo rings (#8305)

2025-03-21 13:54:10 +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

Add RascalMCES option to require complete RingInfo rings (#8305)

2025-03-21 13:54:10 +01:00

RascalMCES.h

RASCAL MCES (#6568)

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

RascalOptions.h

Add RascalMCES option to require complete RingInfo rings (#8305)

2025-03-21 13:54:10 +01:00

RascalResult.cpp

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

2025-02-14 16:15:11 +01:00

RascalResult.h

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

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