Docker build Error; lacking deepchem & rdkit

[gorbondiga]

Hello,

I'm opening this ticket as I was trying to deploy deepchem-gui on Docker when I found a critical issue. In the Dockerfile, the deepchem and rdkit packages are never installed. Thus, after building the Docker image, it fails at runtime.

Traceback (most recent call last): File "/miniconda/bin/deepchem-gui", line 33, in <module> sys.exit(load_entry_point('deepchem-gui==0.1a0', 'console_scripts', 'deepchem-gui')()) File "/miniconda/lib/python3.9/site-packages/deepchem_gui-0.1a0-py3.9.egg/gui/cli/main.py", line 28, in main args_func(args, p) File "/miniconda/lib/python3.9/site-packages/deepchem_gui-0.1a0-py3.9.egg/gui/cli/main.py", line 33, in args_func args.func(args, p) File "/miniconda/lib/python3.9/site-packages/deepchem_gui-0.1a0-py3.9.egg/gui/cli/parser_server.py", line 7, in func from ..app import DEEPCHEM_GUI File "/miniconda/lib/python3.9/site-packages/deepchem_gui-0.1a0-py3.9.egg/gui/app.py", line 4, in <module> import deepchem as dc ModuleNotFoundError: No module named 'deepchem'

The issue gets resolved by adding these two lines to the Dockerfile:

RUN pip install rdkit RUN conda install -c conda-forge deepchem