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…sues with torch and pyg versions: support Python 3.9 through 11, but not 3.12+ which doesn't work with DeepChem. Removed pip dependency and moved setuptools to [build-system] block, since it's no longer required for AMPL runtime.
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The unit tests in test_struct_utils are failing in the CI environment, but they work for me just fine when I run them in my own environment built with AMPL/install-ampl/create-venv.sh. I don't understand how CI sets up its environment, but something must be different. All the other tests pass. |
Codecov Report❌ Patch coverage is
@@ Coverage Diff @@
## 1.8.0 #428 +/- ##
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- Coverage 51.40% 51.38% -0.03%
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Files 36 36
Lines 10685 10690 +5
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Hits 5493 5493
- Misses 5192 5197 +5
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mauvais2
approved these changes
Apr 2, 2026
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The SMILES standardization functionality from the molvs package was integrated into RDKit a long time ago, and molvs is no longer maintained. This PR changes the standardization functions in utils/struct_utils.py to use the RDKit functions rather than molvs, and removes molvs from the AMPL virtual environments.