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View Code? Open in Web Editor NEWImplementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space
License: MIT License
Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space
License: MIT License
Hi,
I've followed the instructions for deploying using docker-compose
. It was successfully deployed, I am able to use the interface, but when exporting the molecules from the "cart", it errors with:
Traceback (most recent call last):
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/app.py", line 2463, in __call__
return self.wsgi_app(environ, start_response)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/app.py", line 2449, in wsgi_app
response = self.handle_exception(e)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask_restplus/api.py", line 584, in error_router
return original_handler(e)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/app.py", line 1866, in handle_exception
reraise(exc_type, exc_value, tb)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/_compat.py", line 38, in reraise
raise value.with_traceback(tb)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/app.py", line 2446, in wsgi_app
response = self.full_dispatch_request()
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/app.py", line 1951, in full_dispatch_request
rv = self.handle_user_exception(e)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask_restplus/api.py", line 584, in error_router
return original_handler(e)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/app.py", line 1820, in handle_user_exception
reraise(exc_type, exc_value, tb)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/_compat.py", line 38, in reraise
raise value.with_traceback(tb)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/app.py", line 1949, in full_dispatch_request
rv = self.dispatch_request()
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/app.py", line 1935, in dispatch_request
return self.view_functions[rule.endpoint](**req.view_args)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask_restplus/api.py", line 325, in wrapper
resp = resource(*args, **kwargs)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask/views.py", line 89, in view
return self.dispatch_request(*args, **kwargs)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/flask_restplus/resource.py", line 44, in dispatch_request
resp = meth(*args, **kwargs)
File "/home/server/api.py", line 238, in post
data.to_excel(fn, index=None)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/pandas/core/generic.py", line 2181, in to_excel
engine=engine,
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/pandas/io/formats/excel.py", line 726, in write
writer = ExcelWriter(stringify_path(writer), engine=engine)
File "/opt/conda/envs/gfai/lib/python3.7/site-packages/pandas/io/excel/_xlwt.py", line 13, in __init__
import xlwt
ModuleNotFoundError: No module named 'xlwt'
I quickly checked and apparently xlwt
is not a pandas
dependency, so I guess it needs to be added explicitly to the environment.yml
of the gui server.
At least what I did was add xlwt
to https://github.com/jrwnter/gruenifai/blob/master/gruenifai/gui/server/environment.yml, build that image locally instead of pulling it, and the export works.
I hope this is helpful.
João
I get the error massage:
error An unexpected error occurred: "https://registry.yarnpkg.com/websocket-driver/-/websocket-driver-0.7.2.tgz: Request failed "404 Not Found"".
when doing "yarn install" @andreassteffen
I noticed this on the log of docker-compose
:
backend_1 | /opt/conda/envs/cddd/lib/python3.6/site-packages/mso/objectives/mol_functions.py:211: UserWarning: failed to load reward_penalized_log_p score. Consider installing package networkx
backend_1 | warnings.warn("failed to load reward_penalized_log_p score. Consider installing package networkx")
Does the lack of networkx
break functionality?
Thanks,
João
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