WCAIR_​isosteric_​replacements

<p>This workflow was created as a part of an exercise. It suggests (and enumerates) isosteric replacements based on the input of a known chemical structure. In the end, the workflow returns the suggestions as a table and gives to the user the option to search public access databases (ChEMBL and PubChem) and check if the molecules were already made.</p><p></p><p>The workflow has a step-by-step PDF workbook bundled with it to help you run the exercise in a step-wise manner.</p><p></p><p>This workflow is also available as a Jupyter Notebook on Github (see "External Resources" below).</p>