WCAIR_​isosteric_​replacement_​suggestions_​table_​builder

<p>This workflow was created to curate and format lists of isosteric replacements. It creates two databases: a normal and an expanded version of it, containing pairs of isosteric replacements that can be applied to a scaffold molecule (this will be applied a separate workflow).</p><p></p><p>The workflow exports the table in two formats: KNIME's internal .table format, and as a tab-separated CSV.</p><p></p><p>You can see this workflow's result CSV table in action as a Jupyter Notebook: https://github.com/cedricgr/isosteric-replacements</p><p></p>