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clarify that API example in quickstart expects jupyter notebook and provide command line instructions #348

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May 31, 2024
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clarify that API example in quickstart expects jupyter notebook and provide command line instructions #348

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7 changes: 7 additions & 0 deletions docs/getting-started/quick-start.md
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Expand Up @@ -185,6 +185,13 @@ See the [results chapter](bespoke_results_chapter) for more details on retrievin
For users who prefer Python or who are looking for more control over how the fit will be performed, BespokeFit exposes a
full Python API.

:::{note}
These quickstart instructions are for running in a jupyter notebook. If you'd instead like to run this as standard python
script from the command line, put all this code inside a `def main():` block, and conclude the script with
`if __name__ == "__main__": main()`.
:::


At the heart of the fitting pipeline is the [`BespokeWorkflowFactory`]. The [`BespokeWorkflowFactory`] encodes all of
the settings that will feed into and control the bespoke fitting pipeline for *any* input molecule. The workflow
factory transforms a particular molecule into a [workflow](workflow_chapter), which fully describes how bespoke
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