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2b99ee477c19cb7bf4e826b386ab465cbc21bb2f
rdkit/Code/GraphMol/RGroupDecomposition
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Greg Landrum 9367e207d5 remove some warnings with -Wextra (#7339)
2024-04-11 11:01:59 +02:00
..
test_data
Fix github5222 (#5232)
2022-04-27 06:25:05 +02:00
Wrap
Enhance molzip to properly handle RGroupDecompositions (#7202)
2024-03-19 17:02:45 +01:00
catch_rgd.cpp
switch to catch2 v3 (#6898)
2023-11-15 06:45:42 +01:00
CMakeLists.txt
RGD with matching on tautomers of core (#6611)
2023-08-29 08:50:14 +02:00
GaExample.cpp
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
RGroupCore.cpp
RGD code cleanup (#7186)
2024-03-03 05:34:13 +01:00
RGroupCore.h
RGD code cleanup (#7186)
2024-03-03 05:34:13 +01:00
RGroupData.cpp
RGD code cleanup (#7186)
2024-03-03 05:34:13 +01:00
RGroupData.h
RGD code cleanup (#7186)
2024-03-03 05:34:13 +01:00
RGroupDecomp.cpp
RGD code cleanup (#7186)
2024-03-03 05:34:13 +01:00
RGroupDecomp.h
Extract the core matching logic into a separate function (#6754)
2023-09-28 15:21:22 +02:00
RGroupDecompData.cpp
RGD code cleanup (#7186)
2024-03-03 05:34:13 +01:00
RGroupDecompData.h
RGD: Fix doEnumeration true for cores that are not bundles (#6857)
2023-11-09 15:08:27 +01:00
RGroupDecompParams.cpp
Update CI, remove some warnings (#6882)
2023-11-09 13:14:00 -05:00
RGroupDecompParams.h
RGD with matching on tautomers of core (#6611)
2023-08-29 08:50:14 +02:00
RGroupFingerprintScore.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
RGroupFingerprintScore.h
Run clang-tidy (modernize-pass-by-value) (#4224)
2021-06-14 06:57:08 +02:00
RGroupGa.cpp
Update CI, remove some warnings (#6882)
2023-11-09 13:14:00 -05:00
RGroupGa.h
Major speed-up of RGD scoring (#4544)
2021-09-30 09:31:49 -04:00
RGroupMatch.h
Bug/github5613 (#5735)
2022-12-16 05:36:49 +01:00
RGroupScore.cpp
RGD code cleanup (#7186)
2024-03-03 05:34:13 +01:00
RGroupScore.h
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
RGroupUtils.cpp
Enable chemist-friendly depiction of R-groups (#6866)
2023-11-11 07:16:54 +01:00
RGroupUtils.h
Enhance molzip to properly handle RGroupDecompositions (#7202)
2024-03-19 17:02:45 +01:00
testRGroupDecomp.cpp
remove some warnings with -Wextra (#7339)
2024-04-11 11:01:59 +02:00
testRGroupInternals.cpp
Refactor RGD moving function implementations from header to source files (#5958)
2023-01-20 15:01:45 +01:00