Supported Reactions

AutoREACTER is currently in v0.2-beta. At this stage of development, the reaction library is limited, specifically step-growth polycondensation reactions.

The core Detector module automatically identifies the following functional groups and maps them to their respective reaction pathways.

Important: If your input.json contains monomers with functional groups outside of this list, AutoREACTER will classify them as non-reactive molecules (which you can choose to retain as solvent/additives or discard).

1. Polyesterification

These reactions form ester linkages (-COO-) and typically release water (H₂O) or hydrogen halides (e.g., HCl) as byproducts.

  • Hydroxy–Carboxylic Acid Polycondensation

    • Reactants: -OH + -COOH

  • Hydroxy Acid Halide Polycondensation

    • Reactants: -OH + -COX (where X is typically Cl)

  • Diol + Di-Acid Halide Polycondensation

    • Reactants: Two -OH groups + Two -COX groups

  • Diol + Di-Carboxylic Acid Polycondensation

    • Reactants: Two -OH groups + Two -COOH groups

2. Polyamidation

These reactions form amide linkages (-CONH-)

  • Amino Acid Polycondensation

    • Reactants: -NH₂ + -COOH

  • Diamine + Di-Carboxylic Acid Polycondensation

    • Reactants: Two -NH₂ groups + Two -COOH groups

  • Diamine + Di-Carboxylic Acid Halide Polycondensation

    • Reactants: Two -NH₂ groups + Two -COX groups

NOTE: If you would like support for a specific reaction, please open an issue on
 AutoREACTER GitHub Repository.