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Implementation of enhanced stereochemistry #185

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aaf979a
Decoupled main from ichimain.c
cm-beilstein Dec 4, 2025
b76a4cb
formatting
cm-beilstein Dec 8, 2025
c34b488
added unit test for ProcessSingleInputFile
cm-beilstein Dec 8, 2025
a64a361
Added prototype for ProcessMultipleInputFiles
cm-beilstein Dec 8, 2025
b31865b
added missing free
cm-beilstein Dec 9, 2025
72efe60
Added unit tests for CalcAndPrintINCHIAndINCHIKEY, ProcessMultipleInp…
cm-beilstein Dec 9, 2025
1a45372
Added unit test flags for initializing input params
cm-beilstein Dec 10, 2025
c2d2935
Added unit test for CalcAndPrintInchi...
cm-beilstein Dec 15, 2025
9e08c08
Formatting whitespace removal
cm-beilstein Dec 15, 2025
31067d9
removed sanitizing flags
cm-beilstein Dec 15, 2025
2bc4256
fixed missing initialization
cm-beilstein Dec 15, 2025
36cd7ca
Added write permissions to workflow in ci pipeline
cm-beilstein Dec 15, 2025
c5666fd
Reverted file permissions
cm-beilstein Dec 15, 2025
5e35538
Path fix for ci pipeline
cm-beilstein Dec 15, 2025
87ae02a
Path fix for ci pipeline
cm-beilstein Dec 15, 2025
7691e9e
Path fix for ci pipeline
cm-beilstein Dec 15, 2025
bc4e2d3
Fixed directory for fixtures
cm-beilstein Dec 16, 2025
a1c2f82
Removed commented lines
cm-beilstein Dec 16, 2025
a997d00
Decoupled main from ichimain.c
cm-beilstein Dec 4, 2025
8b0f9d8
formatting
cm-beilstein Dec 8, 2025
03f3451
added unit test for ProcessSingleInputFile
cm-beilstein Dec 8, 2025
4948da7
Added prototype for ProcessMultipleInputFiles
cm-beilstein Dec 8, 2025
7b93ffb
added missing free
cm-beilstein Dec 9, 2025
640a53b
Added unit tests for CalcAndPrintINCHIAndINCHIKEY, ProcessMultipleInp…
cm-beilstein Dec 9, 2025
18dafe9
Added unit test flags for initializing input params
cm-beilstein Dec 10, 2025
80ba6a5
Added unit test for CalcAndPrintInchi...
cm-beilstein Dec 15, 2025
e3db9cc
Formatting whitespace removal
cm-beilstein Dec 15, 2025
bb6fc29
removed sanitizing flags
cm-beilstein Dec 15, 2025
1988646
fixed missing initialization
cm-beilstein Dec 15, 2025
935e583
Added write permissions to workflow in ci pipeline
cm-beilstein Dec 15, 2025
6505cc9
Reverted file permissions
cm-beilstein Dec 15, 2025
8053314
Path fix for ci pipeline
cm-beilstein Dec 15, 2025
0fcbdfc
Path fix for ci pipeline
cm-beilstein Dec 15, 2025
86c8804
Path fix for ci pipeline
cm-beilstein Dec 15, 2025
32939da
Fixed directory for fixtures
cm-beilstein Dec 16, 2025
b4fa666
Removed commented lines
cm-beilstein Dec 16, 2025
8384a50
Merge branch 'refactor_main' of https://github.com/IUPAC-InChI/InChI …
cm-beilstein Dec 19, 2025
5067af0
Added free function for inchi_output
cm-beilstein Dec 19, 2025
d6dc293
Added unit test prototype for testing OutputINCHI_StereoLayer
cm-beilstein Dec 19, 2025
8840be3
Bugfix for double free of logs and messages
cm-beilstein Dec 19, 2025
e5f4403
Added new unit-tests
cm-beilstein Dec 19, 2025
e3b1c77
Merge branch 'dev' into refactor_main
cm-beilstein Dec 19, 2025
4b8e52b
Merge branch 'refactor_main' into enh_stereo
cm-beilstein Dec 22, 2025
c533e3a
Fixed memory leakage in unit-test
cm-beilstein Dec 22, 2025
3cff56f
Changed gtest test_suite names
cm-beilstein Dec 22, 2025
fbf2a30
Rename gtest test suite names to file names
cm-beilstein Dec 22, 2025
321856d
Merge branch 'refactor_main' into enh_stereo
cm-beilstein Dec 22, 2025
bc49dca
New units for enh stereochemistry
cm-beilstein Dec 22, 2025
0cf17b9
Added/corrected unit tests for enh stereo
cm-beilstein Dec 23, 2025
e0b38cb
Added unit tests for stereo-layer tags
cm-beilstein Dec 30, 2025
2e9f95c
Added unit tests for m-layer
cm-beilstein Jan 5, 2026
01ca153
Added doxygen comments
cm-beilstein Jan 7, 2026
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1 change: 1 addition & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -24,6 +24,7 @@ build/
Testing/
googletest/
*.egg-info/
inchi_mol_test_*/
.clang-format
# Ignore core dump files
core.*[0-9]
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26 changes: 0 additions & 26 deletions INCHI-1-DOC/Notebooks/Molecular_inorganics/Geometries/data/cis_platin.mol
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18 changes: 0 additions & 18 deletions INCHI-1-DOC/Notebooks/Molecular_inorganics/Geometries/data/mol_alkene.ds_0.mol
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135 changes: 0 additions & 135 deletions INCHI-1-DOC/Notebooks/Molecular_inorganics/Geometries/data/mol_bidentate.ds_7.mol
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41 changes: 0 additions & 41 deletions INCHI-1-DOC/Notebooks/Molecular_inorganics/Geometries/data/mol_carbonyl.ds_0.mol
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4 changes: 2 additions & 2 deletions INCHI-1-SRC/INCHI_API/demos/mol2inchi/src/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -51,7 +51,7 @@ if(MATH_LIBRARY)
target_link_libraries(mol2inchi PUBLIC ${MATH_LIBRARY})
endif()

target_compile_definitions(mol2inchi PRIVATE
target_compile_definitions(mol2inchi PRIVATE
BUILD_LINK_AS_DLL
TARGET_EXE_USING_API
)
Expand All @@ -70,7 +70,7 @@ else()
set(CMAKE_THREAD_PREFER_PTHREAD TRUE)
set(THREADS_PREFER_PTHREAD_FLAG TRUE)
find_package(Threads REQUIRED)
target_link_libraries(mol2inchi Threads::Threads)
target_link_libraries(mol2inchi PRIVATE Threads::Threads)
add_custom_command(TARGET mol2inchi POST_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:libinchi> $<TARGET_FILE_DIR:mol2inchi>
COMMAND_EXPAND_LISTS
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