MolecularAI / REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Apache License 2.0
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staged_learning.toml #127

Closed kong0706 closed 2 months ago

kong0706 commented 2 months ago

staged_learning.toml is the default file, and when I run the command (reinvent -l staged_learning.log staged_learning.toml), the following error occurs. I don't have a license for OpenEye, how can I modify staged_learning.toml to ensure that reinforcement learning runs smoothly. Traceback (most recent call last): File "/home/yjwu/anaconda3/envs/reinvent4/bin/reinvent", line 8, in <module> sys.exit(main()) File "/home/yjwu/anaconda3/envs/reinvent4/lib/python3.10/site-packages/reinvent/Reinvent.py", line 293, in main runner(input_config, actual_device, tb_logdir, responder_config) File "/home/yjwu/anaconda3/envs/reinvent4/lib/python3.10/site-packages/reinvent/runmodes/RL/run_staged_learning.py", line 322, in run_staged_learning packages = create_packages(reward_strategy, stages) File "/home/yjwu/anaconda3/envs/reinvent4/lib/python3.10/site-packages/reinvent/runmodes/RL/run_staged_learning.py", line 178, in create_packages scoring_function = Scorer(scoring_config) File "/home/yjwu/anaconda3/envs/reinvent4/lib/python3.10/site-packages/reinvent/scoring/scorer.py", line 41, in __init__ self.components = get_components(config["component"]) File "/home/yjwu/anaconda3/envs/reinvent4/lib/python3.10/site-packages/reinvent/scoring/config.py", line 43, in get_components component_registry = get_registry() File "/home/yjwu/anaconda3/envs/reinvent4/lib/python3.10/site-packages/reinvent/scoring/importer.py", line 35, in get_registry module = importlib.import_module(name) File "/home/yjwu/anaconda3/envs/reinvent4/lib/python3.10/importlib/__init__.py", line 126, in import_module return _bootstrap._gcd_import(name[level:], package, level) File "<frozen importlib._bootstrap>", line 1050, in _gcd_import File "<frozen importlib._bootstrap>", line 1027, in _find_and_load File "<frozen importlib._bootstrap>", line 1006, in _find_and_load_unlocked File "<frozen importlib._bootstrap>", line 688, in _load_unlocked File "<frozen importlib._bootstrap_external>", line 883, in exec_module File "<frozen importlib._bootstrap>", line 241, in _call_with_frames_removed File "/home/yjwu/anaconda3/envs/reinvent4/lib/python3.10/site-packages/reinvent_plugins/components/OpenEye/comp_rocs.py", line 27, in <module> from .rocs.rocs_similarity import ROCSOverlay File "/home/yjwu/anaconda3/envs/reinvent4/lib/python3.10/site-packages/reinvent_plugins/components/OpenEye/rocs/rocs_similarity.py", line 3, in <module> from openeye import oechem, oeomega, oeshape, oequacpac ImportError: cannot import name 'oechem' from 'openeye' (unknown location)

halx commented 2 months ago

Hi,

the default installation procedure installs the OpenEye toolkit. A license is only required when actual code is run. A simple import should be fine.

Cheers, Hannes.