iphasimulator.workflows.validation

Reusable validation workflows for tutorial notebooks and examples.

Attributes

DEFAULT_VALIDATION_TARGETS
LARGE_VALIDATION_TARGETS

Classes

ValidationTarget

A named PHA oligomer used for quick build validation.

Functions

build_validation_molecules(→ dict[str, rdkit.Chem.Mol])	Build the requested validation PHA oligomers.
describe_molecules(→ list[dict[str, object]])	Return SMILES and chiral-centre summaries for built molecules.
export_molecules(→ list[pathlib.Path])	Export molecules to SDF and PDB files.

Module Contents

class iphasimulator.workflows.validation.ValidationTarget

A named PHA oligomer used for quick build validation.

monomer: str

degree: int

stereochemistry: str = 'R'

property name: str

iphasimulator.workflows.validation.DEFAULT_VALIDATION_TARGETS: tuple[ValidationTarget, ...]

iphasimulator.workflows.validation.LARGE_VALIDATION_TARGETS: tuple[ValidationTarget, ...]

iphasimulator.workflows.validation.build_validation_molecules(targets: tuple[ValidationTarget, ...] = DEFAULT_VALIDATION_TARGETS) → dict[str, rdkit.Chem.Mol]

Build the requested validation PHA oligomers.

iphasimulator.workflows.validation.describe_molecules(molecules: dict[str, rdkit.Chem.Mol]) → list[dict[str, object]]

Return SMILES and chiral-centre summaries for built molecules.

iphasimulator.workflows.validation.export_molecules(molecules: dict[str, rdkit.Chem.Mol], output_dir: str | pathlib.Path) → list[pathlib.Path]

Export molecules to SDF and PDB files.