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mattragoza / LiGAN

Deep generative models of 3D grids for structure-based drug discovery
GNU General Public License v2.0
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Fix path to test files in test_atom_fitting.py #21

Closed RMeli closed 3 years ago

RMeli commented 3 years ago

Test SDF files seem to have moved from data/*.sdf to tests/input/*.sdf. This PR fixes the path to such files so that

pytest tests/test_atom_fitting.py

can use such files.

Probably unrelated, but I still get some test failures locally:

============================================================= short test summary info =============================================================
FAILED tests/test_atom_fitting.py::TestAtomFitter::test_fit_struct[tests/input/sulfone.sdf-oadc-0.50] - AssertionError: different property count...
FAILED tests/test_atom_fitting.py::TestAtomFitter::test_fit_struct[tests/input/sulfone.sdf-on-1.50] - AssertionError: different num atoms (-1)
FAILED tests/test_atom_fitting.py::TestAtomFitter::test_fit_struct[tests/input/ATP.sdf-oadc-0.50] - AssertionError: different property counts (8.0)
FAILED tests/test_atom_fitting.py::TestAtomFitter::test_fit_struct[tests/input/ATP.sdf-oadc-1.50] - AssertionError: different property counts (1.0)
============================================== 4 failed, 573 passed, 66 warnings in 74.00s (0:01:14) =============================================
RMeli commented 3 years ago

I realised that this PR is against develop and not master. Feel free to ignore/close if things are still work in progress.