rdtools.reaction.stereo

Functions for analyzing stereochemistry of reactions.

rdtools.reaction.stereo.is_DA_rxn_endo(rmol: Mol, pmol: Mol, embed: bool = False) → bool

Determine the Diels Alder reaction stereo type.

Diels ALder reaction has two stereo types: endo and exo. It can be determined based on the provided reactants and products. The two molecules must be atom mapped.

Parameters:

• rmol (Chem.Mol) – the reactant complex.

• pmol (Chem.Mol) – the product complex.

• embed (bool) – bool. If the DA product has no conformer embedded. Whether to embed a conformer. Defaults to False.

Returns:

bool – if the reaction has an endo configuration.

Raises:

ValueError – If the provided DA product has no geometry available and embed is False.