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Use rdkit for SSSR and RCs (bug fix + Python upgrade) #6211

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Use rdkit for SSSR and RCs (bug fix + Python upgrade)

Use rdkit for SSSR and RCs (bug fix + Python upgrade) #6211

Triggered via pull request March 4, 2026 19:42
@JacksonBurnsJacksonBurns
synchronize #2796
feat/rdkit_sssr
Status Failure
Total duration 9h 37m 16s
Artifacts 4

CI.yml

on: pull_request
Matrix: build-and-test
Regression Test
53m 48s
Regression Test
build-and-push-docker
17s
build-and-push-docker
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1 error and 31 warnings
build-and-push-docker
buildx failed with: ERROR: failed to build: failed to solve: failed to read dockerfile: failed to load cache key: repository does not contain ref refs/pull/2796/merge, output: ""
Python 3.11 ubuntu-latest Build and Test
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.10 ubuntu-latest Build and Test
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.9 ubuntu-latest Build and Test
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Regression Test
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.11 ubuntu-latest Build and Test with RMS
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.10 macos-15-intel Build and Test
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.10 macos-15-intel Build and Test
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.10 ubuntu-latest Build and Test with RMS
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.9 ubuntu-latest Build and Test with RMS
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.10 macos-15-intel Build and Test with RMS
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.10 macos-15-intel Build and Test with RMS
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.11 macos-15-intel Build and Test
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.11 macos-15-intel Build and Test
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.9 macos-latest Build and Test with RMS
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.9 macos-latest Build and Test with RMS
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.9 macos-15-intel Build and Test with RMS
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.9 macos-15-intel Build and Test with RMS
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.11 macos-latest Build and Test
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.11 macos-latest Build and Test
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.9 macos-latest Build and Test
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.9 macos-latest Build and Test
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.10 macos-latest Build and Test
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.10 macos-latest Build and Test
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.11 macos-latest Build and Test with RMS
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.11 macos-latest Build and Test with RMS
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.9 macos-15-intel Build and Test
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.9 macos-15-intel Build and Test
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.10 macos-latest Build and Test with RMS
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.10 macos-latest Build and Test with RMS
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.
Python 3.11 macos-15-intel Build and Test with RMS
warning libmamba [pyutilib-6.0.0-pyh9f0ad1d_0] The following files were already present in the environment: - bin/replaceCopyright - bin/checkCopyright
Python 3.11 macos-15-intel Build and Test with RMS
'nodefaults' channel detected: will remove 'defaults' if added implicitly. In the future, 'nodefaults' to remove 'defaults' won't be supported. Please set 'conda-remove-defaults' = 'true' in setup-miniconda to remove this warning.

Artifacts

Produced during runtime
Name Size Digest
ReactionMechanismGenerator~RMG-Py~YD26S7.dockerbuild Expired
8.3 KB
sha256:fe60a2468699df755b5cfa761145afe9bfe150a57d2c21d0516b96c923dbe869
dynamic_regression_results Expired
5.83 MB
sha256:6ff9f896dc96a2247098e9b7f7976ade67d9bd1e4cc998a038bfaa88910f258c
regression_summary Expired
5.62 KB
sha256:e59cbf4d09c48df110ff4bad0053d06c769d655493583a832184bab4feeb17d8
regression_test_comparison_results Expired
6.52 KB
sha256:7fdda6e53cec2c0603c938e5f576ba4bd2c3bd0288f211f583ffeb095ce89e63