Fragment_​SMILES_​replace_​single_​fragment

<p>This workflow reads in a fragment or molecular SMILES pattern then exhaustively replaces each character of the string with a column of alternative text ("atoms") strings to create a new molecule with a single change. The result is a small library of close analogs of the starting fragment or molecule similar to a generative design algorithm. No training is necessary and transformations range from simple atom replacements ("C" replaced by "N") to forming bicyclic systems to growing and shrinking ring sizes.</p>