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rdkit/Code/GraphMol/RascalMCES
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David Cosgrove 3d1771f040 Extra rascal option (#7073) 
* Expose maxBondMatchPairs to Python.

* Better test.

* Suggestions from clang-tidy.

---------

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
2024-01-23 06:05:58 +01:00
..
data
RASCAL MCES (#6568)
2023-08-27 13:51:49 +02:00
Wrap
Extra rascal option (#7073)
2024-01-23 06:05:58 +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
switch to catch2 v3 (#6898)
2023-11-15 06:45:42 +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
Fail CI builds on compiler warnings + some fixes (#6675)
2023-09-02 04:38:45 +02:00
RascalMCES.cpp
Fail CI builds on compiler warnings + some fixes (#6675)
2023-09-02 04:38:45 +02:00
RascalMCES.h
RASCAL MCES (#6568)
2023-08-27 13:51:49 +02:00
RascalOptions.h
Fail CI builds on compiler warnings + some fixes (#6675)
2023-09-02 04:38:45 +02:00
RascalResult.cpp
Fail CI builds on compiler warnings + some fixes (#6675)
2023-09-02 04:38:45 +02:00
RascalResult.h
Fail CI builds on compiler warnings + some fixes (#6675)
2023-09-02 04:38:45 +02:00