The gruenifai from jrwnter

failed to load reward_penalized_log_p score. Consider installing package networkx

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

export molecules fails with ModuleNotFoundError: No module named 'xlwt'

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

yarn install

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

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failed to load reward_penalized_log_p score. Consider installing package networkx

export molecules fails with ModuleNotFoundError: No module named 'xlwt'

yarn install

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