iphasimulator.stereochemistry

Stereochemistry validation helpers.

Functions

validate_stereochemistry_option(→ str)	Validate and normalize the requested stereochemistry.
validate_chiral_centres(→ None)	Ensure every repeat unit has one assigned chiral centre.
validate_r_chiral_centres(→ None)	Ensure every repeat unit has one assigned R chiral centre.

Module Contents

iphasimulator.stereochemistry.validate_stereochemistry_option(stereochemistry: str) → str

Validate and normalize the requested stereochemistry.

iphasimulator.stereochemistry.validate_chiral_centres(mol: rdkit.Chem.Mol, expected_count: int, stereochemistry: str) → None

Ensure every repeat unit has one assigned chiral centre.

iphasimulator.stereochemistry.validate_r_chiral_centres(mol: rdkit.Chem.Mol, expected_count: int) → None

Ensure every repeat unit has one assigned R chiral centre.