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rdkit/Code
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Raul Sofia 372fbad131 Extended fix for #9101 (#9255) 
* fix extended boundary issue (3 mols)

* clang pass

* no change. retrigger CI for failed java test

there's a failing java test that seems to be failing by chance rather than by changes, as it depends on rng. this is just to retrigger the CI pipeline to confirm this

* no change. retrigger the CI (yet again)

* raw strings and removed garbage collector
2026-05-06 06:10:37 +02:00
..
Bench
add more benchmarking (#8878)
2025-11-27 14:25:57 +01:00
Catalogs
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
ChemicalFeatures
Switch a bunch of C++ tests to use catch2 (#8625)
2025-07-18 11:50:38 +02:00
cmake
Stop External/rapidjson-1.1.0 and Code/RDGeneral going to ${CMAKE_SOURCE_DIR} (#8810)
2025-09-25 14:05:35 +02:00
DataManip
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
DataStructs
Hide data representation inside RDKit::Dict (#9113)
2026-03-20 06:58:36 +01:00
Demos
remove no-op macros and dead code (pt 4) (#8037)
2025-01-26 07:49:50 +01:00
DistGeom
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
doxygen
update doxygen files and add new logo without text
2013-07-11 07:19:33 +02:00
Features
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
ForceField
Add Getter functions to MMFF property python interface (#9254)
2026-04-30 17:06:31 +02:00
Fuzz
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
Geometry
Support double* in Transform3D::TransformPoint (#9176)
2026-03-19 09:34:22 +01:00
GraphMol
Extended fix for #9101 (#9255)
2026-05-06 06:10:37 +02:00
JavaWrappers
make ringdecomposerlib a mandatory dependency (#9209)
2026-03-27 18:17:27 +01:00
MinimalLib
make ringdecomposerlib a mandatory dependency (#9209)
2026-03-27 18:17:27 +01:00
ML
Get things working with numpy 2.4 and pandas 3.0 (#9072)
2026-02-04 12:06:21 +01:00
Numerics
Add explicit operator= and copy c'tors. (#9133)
2026-03-01 07:18:20 +01:00
PgSQL/rdkit
Normalize rings (#9208)
2026-04-01 05:37:02 +02:00
Query
switch the Query infrastructure to use std::function instead of function pointers (#9169)
2026-03-14 05:57:02 +01:00
RDBoost
Add RDLog::CaptureErrorLog for capturing error log messages (#9138)
2026-03-13 06:09:43 +01:00
RDGeneral
make ringdecomposerlib a mandatory dependency (#9209)
2026-03-27 18:17:27 +01:00
RDStreams
cmake cleanup (#6814)
2023-11-10 15:32:54 +01:00
SimDivPickers
style: apply readability-braces-around-statements (#8136)
2026-02-09 12:10:50 +01:00
CMakeLists.txt
set up performance benchmarks (#8865)
2025-10-18 08:07:49 +02:00
notes.txt
Unset executable flag
2019-10-10 20:18:43 +09:00