whitead / molcloud Goto Github PK
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License: MIT License
Make a bunch of molecules
License: MIT License
The example is molcloud [smiles_file] [output_file] --width 10
. However, output_file
is an optional argument with the --output_file
flag rather than a required positional argument.
It might also be worth linking to the Pygraphviz install instructions to avoid confusion like discussed here: https://twitter.com/flyingchow/status/1543047603658448896.
It would be great to allow scaling of individual compounds by their weight (e.g. by their numbers) - for example by specifying a number in SMI-file.
pip installation of graphviz is very problematic, at least on mac.
Tried many workarounds but easiest is to just install pygraphviz with conda, and then molcloud
conda install -c conda-forge pygraphviz
pip install molcloud
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