Introduction

Set up a clean working directory and pull the example YAML:

$ mkdir my_bisgma_styrene
$ cd my_bisgma_styrene
$ htpolynet fetch-example 2
Fetched 2-bisgma-styrene-thermoset.yaml  (run with: htpolynet run 2-bisgma-styrene-thermoset.yaml)
$ ls
2-bisgma-styrene-thermoset.yaml

As with examples 0 and 1, this is a single self-contained YAML — no shell script, no pre-built mol2 files. The three primitive monomers (STY, BPA, HIE) are each declared with a SMILES string and atom-mapping tokens in constituents, and htpolynet materializes their mol2 files at the start of the run.

What is different here is that bisGMA itself is not a primitive monomer in the config — we declare a fourth species GMA with no SMILES, and a pair of param-stage reactions that tell htpolynet how to build it by joining one HIE onto each phenolic hydroxyl of BPA. The build pipeline then proceeds with STY and GMA as the actual constituents of the initial liquid, and runs the cure between STY/HIE radicals.

The next page walks through why we do it this way (rather than describing GMA directly) and what the cure and cap reaction set looks like.