iphasimulator.monomers

Curated PHA monomer definitions for the RDKit builder.

Attributes

Classes

A 3-hydroxyalkanoate monomer entry.

Functions

get_monomer(→ Monomer)

Return a registered monomer by case-insensitive code.

Module Contents

class iphasimulator.monomers.Monomer

A 3-hydroxyalkanoate monomer entry.

chiral_smiles stores the free 3-hydroxy acid with explicit R chirality. side_chain_length is the number of carbons in the alkyl side chain.

code: str

polymer_name: str

residue_code: str

chiral_smiles: str

side_chain_length: int

expected_stereochemistry: str = 'R'

property side_chain: str: Return the straight saturated alkyl side-chain SMILES fragment.

property head_residue_code: str: Return the head residue variant code for this monomer.

property main_residue_code: str: Return the main-chain residue variant code for this monomer.

property tail_residue_code: str: Return the tail residue variant code for this monomer.

iphasimulator.monomers.MONOMERS: dict[str, Monomer]

iphasimulator.monomers.get_monomer(code: str) → Monomer: Return a registered monomer by case-insensitive code.