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MolecularAI / Reinvent

Apache License 2.0
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python main_test.py failed #29

Closed xuzhang5788 closed 1 year ago

xuzhang5788 commented 3 years ago

Thank you so much for your great repo. I followed the instruction and created a conda environment and run python main_test.py I got the following error messages:

(reinvent.v3.0) xzhang@R1124G1:~/projects/Reinvent$ python main_test.py Traceback (most recent call last): File "main_test.py", line 7, in from unittest_reinvent.running_modes import File "/home/xzhang/projects/Reinvent/unittest_reinvent/running_modes/init.py", line 1, in from unittest_reinvent.running_modes.create_model_tests import File "/home/xzhang/projects/Reinvent/unittest_reinvent/running_modes/create_model_tests/init.py", line 1, in from unittest_reinvent.running_modes.create_model_tests.test_create_model import TestCreateModel File "/home/xzhang/projects/Reinvent/unittest_reinvent/running_modes/create_model_tests/test_create_model.py", line 9, in from unittest_reinvent.fixtures.paths import MAIN_TEST_PATH, SMILES_SET_PATH File "/home/xzhang/projects/Reinvent/unittest_reinvent/fixtures/paths.py", line 5, in with open(os.path.join(project_root, '../../configs/config.json'), 'r') as f: FileNotFoundError: [Errno 2] No such file or directory: '/home/xzhang/projects/Reinvent/unittest_reinvent/fixtures/../../configs/config.json'

Could you please help me? Thanks

patronov commented 3 years ago

Thanks for your interest in REINVENT. To use the unit tests you need to create config.json file with setting certain paths. This is also described in the readme. SMILES_SET_PATH should be the file located in : Reinvent Community Please, let us know if that is not the case.

xuzhang5788 commented 3 years ago

Thank you for your reply. Do you mean that based on config/example.config.json, create a config.json file? But I don't have OpenEye license, could you tell me how to modify the example.config.json. Many thanks!

patronov commented 3 years ago

@xuzhang5788 I would only assign a path to the "MAIN_TEST_PATH" variable. Simply copy the rest of the contents of the example into the config/config.json

@GuoJeff I suspect we would need to think of some more intuitive example of how to set up the config/config.json file. This seems to confuse a lot of people.