## Supported Reactions AutoREACTER is currently in **v{{ autoreacter_version }}**. At this stage of development, the reaction library supports a broad range of step-growth and chain-growth polymerization reactions, including **polycondensation**, **transesterification**, **polyaddition**, **hydrolysis initiation**, and **addition polymerization**. 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 Carboxylic Acid and Hydroxy Carboxylic Acid Polycondensation** * *Reactants:* `-OH` + `-COOH` (Intermolecular) * **Hydroxy Acid Halides Polycondensation** * *Reactants:* `-OH` + `-COX` where `X = Cl, Br, I` * **Hydroxy Acid Halides Hydroxy Acid Halides Polycondensation** * *Reactants:* `-OH` + `-COX` where `X = Cl, Br, I` (Intermolecular) * **Diol and Di-Carboxylic Acid Polycondensation** * *Reactants:* Two `-OH` groups + Two `-COOH` groups * **Diol and Di-Acid Halide Polycondensation** * *Reactants:* Two `-OH` groups + Two `-COX` groups where `X = Cl, Br, I` * **Diol and Di-Carboxylic Ester Polycondensation (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 and Amino Acid Polycondensation** * *Reactants:* `-NH₂` / `-NH-` + `-COOH` (Intermolecular) * **Di-Amine and Di-Carboxylic Acid Polycondensation** * *Reactants:* Two amine groups (`-NH₂` / `-NH-`) + Two `-COOH` groups * **Di-Amine and Di-Carboxylic Acid Halide Polycondensation** * *Reactants:* Two amine groups (`-NH₂` / `-NH-`) + Two `-COX` groups where `X = Cl, Br, I` * **Hydrolytic Initiation of Caprolactam** * *Reactants:* Water (`H₂O`) + Lactam ring opening --- ### 3. Polyanhydride Formation These reactions form anhydride linkages (`-CO-O-CO-`) and typically release hydrogen halides (e.g., `HCl`) as byproducts. * **Carboxylic Acid and Acid Halide Polycondensation** * *Reactants:* `-COOH` + `-COX` where `X = Cl, Br, I` * **Carboxylic Acid and Acid Halide Copolycondensation** * *Reactants:* Mixed `-COOH` + `-COX` copolymerization systems --- ### 4. Polythioesterification These reactions form thioester linkages (`-COS-`) and typically release water (`H₂O`) or hydrogen halides (e.g., `HCl`) as byproducts. * **Dithiol and Di-Carboxylic Acid Halide Polycondensation** * *Reactants:* Two `-SH` groups + Two `-COX` groups where `X = Cl, Br, I` * **Dithiol and Di-Carboxylic Acid Polycondensation** * *Reactants:* Two `-SH` groups + Two `-COOH` groups --- ### 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 and Di-Carboxylic Acid Halide Polycondensation through Hydroxy Group** * *Reactants:* `-OH` + `-COX` where `X = Cl, Br, I` * **Hydroxy-Thiol and Di-Carboxylic Acid Halide Polycondensation through Thiol Group** * *Reactants:* `-SH` + `-COX` where `X = Cl, Br, I` --- ### 6. Polyurethane, Polythiourethane, and Polyurea Formation These reactions form urethane, thiourethane, or urea linkages via **polyaddition** pathways. * **Diol and Di-Isocyanate Polyaddition (Polyurethane Formation)** * *Reactants:* Two `-OH` groups + Two isocyanate groups (`-NCO`) * **Dithiol and Di-Isocyanate Polyaddition (Polythiourethane Formation)** * *Reactants:* Two `-SH` groups + Two isocyanate groups (`-NCO`) * **Di-Amine and Di-Isocyanate Polyaddition (Polyurea Formation)** * *Reactants:* Two amine groups (`-NH₂` / `-NH-`) + Two isocyanate groups (`-NCO`) --- ### 7. Epoxy-Amine Addition and Crosslinking These reactions model step-growth/network formation between amine curing agents and epoxy rings. * **Primary Amine and Epoxide Polyaddition (First Addition)** * *Reactants:* Primary amine (`-NH₂`) + Epoxide ring * **Secondary Amine and Epoxide Polyaddition (Second Addition / Crosslink)** * *Reactants:* Secondary amine (`-NH-`) + Epoxide ring --- ### 8. Vinyl and Fluoropolymer Addition Polymerization These chain-growth pathways model radical initiation, propagation, and copolymerization of vinyl and fluorinated monomers. * **Vinyl Addition Polymerization Initiation** * *Reactants:* Vinyl double bonds (`-CH=C-`) * **Vinyl Addition Polymerization Propagation** * *Reactants:* Vinyl monomer + Chain-end radical * **Vinyl Copolymerization** * *Reactants:* Mixed vinyl monomer systems * **Tetrafluoroethylene Addition Polymerization Initiation** * *Reactants:* Tetrafluoroethylene (`TFE`) self-initiation * **Tetrafluoroethylene Addition Polymerization Propagation** * *Reactants:* Tetrafluoroethylene monomer + TFE radical chain-end --- ### 9. Polycarbonate Formation These reactions build carbonate linkages via condensation or transcarbonation. * **Diol and Phosgene Polycondensation (Polycarbonate Formation)** * *Reactants:* Two `-OH` groups + Phosgene (`COCl₂`) * **Diol and Diphenyl Carbonate Polycondensation (Transcarbonation)** * *Reactants:* Two `-OH` groups + Diphenyl carbonate --- ### 10. Polysiloxane Formation These pathways handle hydrolysis of chlorosilanes and condensation of silanols into silicone chains. * **Dichlorosilane Hydrolysis to Silanol** * *Reactants:* Dichlorosilane (`-Si-Cl`) + Water (`H₂O`) * **Silanediol Polycondensation (Polysiloxane Formation)** * *Reactants:* Silanediols (`-Si-OH`) * **Silanediol and Silanediol Copolycondensation (Polysiloxane Formation)** * *Reactants:* Mixed silanediol systems --- ### 11. Thiol-Ene Click Polymerization * **Dithiol and Diene Thiol-Ene Click Polymerization** * *Reactants:* Dithiol (`-SH`) + Diene (`-C=C-`) --- NOTE: If you would like support for a specific reaction, please open an issue on [AutoREACTER GitHub Repository](https://github.com/NanoCIPHER-Lab/AutoREACTER).