Supported Reactions

AutoREACTER is currently in v0.2.2-beta. At this stage of development, the reaction library is limited to selected step-growth polymerization reactions, including polycondensation, transesterification, and polyaddition 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 solvents/additives or discard).

NOTE: Certain force fields do not support all atom types; for example, iodine (I) is sometimes unsupported.

1. Polyesterification

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

  • Hydroxy–Carboxylic Acid Polycondensation

    • Reactants: -OH + -COOH

  • Hydroxy Acid Halide Polycondensation

    • Reactants: -OH + -COX where X = Cl, Br, I

  • Diol + Di-Carboxylic Acid Polycondensation

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

  • Diol + Di-Acid Halide Polycondensation

    • Reactants: Two -OH groups + Two -COX groups where X = Cl, Br, I

  • Diol + Di-Carboxylic Ester Transesterification

    • Reactants: Two -OH groups + Two ester groups (-COOR)

2. Polyamidation

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

  • Amino Acid Polycondensation

    • Reactants: -NH₂ / -NH- + -COOH

  • Amino Acid + Amino Acid Polycondensation

    • Reactants: -NH₂ / -NH- + -COOH

  • Diamine + Di-Carboxylic Acid Polycondensation

    • Reactants: Two amine groups (-NH₂ / -NH-) + Two -COOH groups

  • Diamine + Di-Carboxylic Acid Halide Polycondensation

    • Reactants: Two amine groups (-NH₂ / -NH-) + Two -COX groups where X = Cl, Br, I

3. Polyanhydride Formation

These reactions form anhydride linkages (-CO-O-CO-) and typically release hydrogen halides (e.g., HCl) as byproducts.

  • Carboxylic Acid + Acid Halide Polycondensation

    • Reactants: -COOH + -COX where X = Cl, Br, I

4. Polythioesterification

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

  • Dithiol + Di-Carboxylic Acid Polycondensation

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

  • Dithiol + Di-Carboxylic Acid Halide Polycondensation

    • Reactants: Two -SH groups + Two -COX groups where X = Cl, Br, I

5. Mixed Polyester/Polythioester Formation

These reactions are supported for hydroxy–thiol monomers reacting with acid halides. Depending on the reacting group, either an ester or thioester linkage can be formed.

  • Hydroxy–Thiol + Di-Carboxylic Acid Halide through Hydroxy Group

    • Reactants: -OH + -COX where X = Cl, Br, I

  • Hydroxy–Thiol + Di-Carboxylic Acid Halide through Thiol Group

    • Reactants: -SH + -COX where X = Cl, Br, I

6. Polyurethane Formation

These reactions form urethane linkages (-O-CO-NH-). Unlike most polycondensation reactions, this reaction is a polyaddition reaction.

  • Diol + Di-Isocyanate Polyaddition

    • Reactants: Two -OH groups + Two isocyanate groups (-NCO)

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