iphasimulator.workflows.design

User-facing polymer design helpers for tutorial notebooks.

Classes

PolymerDesign

A plain-language request for one PHA oligomer.

Functions

supported_polymer_table(→ list[dict[str, object]])	Return curated PHA options as notebook-friendly records.
design_polymer(→ tuple[str, rdkit.Chem.Mol])	Build a PHA oligomer from a plain user design request.

Module Contents

class iphasimulator.workflows.design.PolymerDesign

A plain-language request for one PHA oligomer.

Use exactly one of common_name, side_chain_carbons, or custom_monomer_smiles.

degree: int

common_name: str | None = None

side_chain_carbons: int | None = None

custom_monomer_smiles: str | None = None

name: str = 'custom_pha'

stereochemistry: str = 'R'

iphasimulator.workflows.design.supported_polymer_table() → list[dict[str, object]]

Return curated PHA options as notebook-friendly records.

iphasimulator.workflows.design.design_polymer(design: PolymerDesign) → tuple[str, rdkit.Chem.Mol]

Build a PHA oligomer from a plain user design request.