Athanor by arbastro
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How to enumerate a compound library

Choose Insert › Enumerate a library, pick a named reaction such as Amide coupling or draw one, list the building blocks one per line as a name and SMILES, and press Enumerate.

Steps

  1. Choose Main menu › Insert › Enumerate a library.

  2. Pick a named reaction for Step 1, such as Amide coupling, or draw a reaction with R1, R2 on its reactants and its atoms numbered.

  3. List the building blocks, one per line, as a name and a SMILES, for example Acetic acid, CC(=O)O.

    Enumerate a library: an amide coupling of 3 acids and 4 amines, 12 combinations.Enumerate a library: an amide coupling of 3 acids and 4 amines, 12 combinations.

  4. Add a step to react the products of an earlier step again.

  5. The window counts the combinations, up to 2,000. Press Enumerate to run it.

Research and lab recordsHow to make an SAR tableDraw the core with R1, R2 and so on as atom labels, then choose View › SAR table. The compounds are the other structures on the page, or a pasted table with a SMILES column.

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Last updated Nov 12, 2026