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matta-research-group / QCflow

Workflow tools for high-throughput QC calculations
https://matta-research-group.github.io/QCflow/
MIT License
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SMILES Input #2

Closed TristanSJones closed 1 year ago

TristanSJones commented 2 years ago

At the moment, the SMILES are input manually. This needs to change so that a .txt file that contains all the SMILES can be inputted and read by the code to produce the inputs, SLURM and then submit the jobs

micaela-matta commented 1 year ago

this will be solved with PR #6 - I went and changed the filename to include the extension, so it can be either .txt or .smi