Strengthen CI and add support for rdkit>=2022.09.1 #58
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As discussed in #57,
rdkitintroduced a breaking change in2022.09.1that changes the return type ofGetSSSRfrom an integer (number of rings) to the rings themselves, which broke the featurization inchem/topology_features.py. This PR makes several changes around this:GetSSSRto behave differently depending onrdkitversion, so that the downstream code works across all versions (fixes Large amount of error messages when using decode #57).test_cli.pywhich downloads the pretrained MoLeR checkpoint and uses it in CLI to verify that the behaviour (i.e. encodings of particular molecules or samples produced through random sampling) did not change (fixes Add tests covering CLI and the model wrappers #12).python==3.7.7,tensorflow==2.1.0andrdkit==2020.09.1.0) and finishing with modern ones (python=3.10and latest versions oftensorflowandrdkit).With extended CI and the new CLI test, we can now be reasonably sure MoLeR works reliably across different dependency versions, and that the checkpoint trained under old versions continues to work in exactly the same way under modern ones.