Strengthen CI and add support for rdkit>=2022.09.1 #58
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As discussed in #57,
rdkit
introduced a breaking change in2022.09.1
that changes the return type ofGetSSSR
from an integer (number of rings) to the rings themselves, which broke the featurization inchem/topology_features.py
. This PR makes several changes around this:GetSSSR
to behave differently depending onrdkit
version, so that the downstream code works across all versions (fixes Large amount of error messages when using decode #57).test_cli.py
which 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==2.1.0
andrdkit==2020.09.1.0
) and finishing with modern ones (python=3.10
and latest versions oftensorflow
andrdkit
).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.