planckton-flow does not work with SMILES strings as inputs
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chrisjonesBSU commented
Describe the bug
I was helping Emily yesterday try and get some simulations going on Bridges while initializing from a SMILES string.
To Reproduce
Enter a simple SMILES string like "CCCCC"
in the inputs
parameter of init.py
Expected behavior
Compounds to be generated in planckton from a SMILES string.
Additional context
It looks like it's a result of the get_paths()
function, which doesn't have any logic to handle SMILES strings from what I can tell.