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feat(JAQPOT-104): build and test jaqpotpy #16
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The reason is that they were relevant to torch which will be tested later on
The reason is that they were relevant to material modelling which will be tested later on
The reason is that they were relevant to materials modelling which will be tested later on
The reason is that they were relevant to materials modelling which will be tested later on
The reason is that they were relevant to molecular docking which will be tested later on
The reason is that they were relevant to materials modelling which will be tested later on
The reason is that they refer to the old system. These need total refactoring based on the new API
The reason is that they were relevant to torch models or materials models which will be tested later on
The reason is that they were relevant to reinforcement learning which will be refactored
The reason is that they were relevant to torch or materials modelling which will be tested later on
I did not understand the point of these tests. They need refactoring so they were skipped
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GitGuardian id | GitGuardian status | Secret | Commit | Filename | |
---|---|---|---|---|---|
10990965 | Triggered | Generic High Entropy Secret | 733de9a | jaqpotpy/jaqpotpy_tests/jaqpotpy_test.py | View secret |
10990965 | Triggered | Generic High Entropy Secret | 8451022 | jaqpotpy/jaqpotpy_tests/jaqpotpy_test.py | View secret |
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Added two datasets with smiles, one for regression and one for classification
Ignore all tests except from the mordred descriptors
Setup was updated to include mordred-community instead of mordred due to better support
As it was, the inits imported all docking scripts which resulted in errors, e.g. import error in vina etc.
@alarv I am done here, whenever you want check it out and merge it to main |
Running:
on jaqpotpy on every commit and when merging to main, to ensure the code quality of our repo and that we're not breaking anything.