Feat/docs, switching to readthedocs #79
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Co-authored-by: Greg Landrum <[email protected]>
* small cleanups and additions * fix a stupid bulk_register bug * add bulk registration example * typo --------- Co-authored-by: Greg Landrum <[email protected]>
greglandrum
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Mar 5, 2025
greglandrum
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Mar 5, 2025
| --------------------------------------------- | ||
| For a single user, SQLite is the easiest way to get started with lwreg. | ||
| In this first example, we will show how to set up an lwreg instance for registering molecules and querying them. | ||
| We will also see how to retrieve the registerd structures:: |
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The way the example is presented makes it look like it can be copied and pasted directly into a notebook or Python script.
It can't. The call to initdb requires user intervention.
I would suggest breaking this into two blocks with the first ending at hte call to initdb
| ms = [Chem.MolFromSmiles(smi) for smi in smis] | ||
| IPythonConsole.drawOptions.useBWAtomPalette() | ||
| IPythonConsole.drawOptions.legendFontSize=24 | ||
| Draw.MolsToGridImage(ms,legends=[str(i+1) for i in range(len(ms))],molsPerRow=2,subImgSize=(300,300)) |
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I know we've talked about this, but I will be tiresome and mention it again: this is notebook code and not useful in a standard python script. I think it only makes sense to include it in the context of a notebook
Co-authored-by: Greg Landrum <[email protected]>
Co-authored-by: Greg Landrum <[email protected]>
Co-authored-by: Greg Landrum <[email protected]>
Co-authored-by: Greg Landrum <[email protected]>
Co-authored-by: Greg Landrum <[email protected]>
Co-authored-by: Greg Landrum <[email protected]>
Co-authored-by: Greg Landrum <[email protected]>
…ation into feat/docs
Co-authored-by: Greg Landrum <[email protected]>
Co-authored-by: Greg Landrum <[email protected]>
Co-authored-by: Greg Landrum <[email protected]>
Co-authored-by: Greg Landrum <[email protected]>
Co-authored-by: Greg Landrum <[email protected]>
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WIP to provide complete documentation in readthedocs format