polymerist.rdutils.bonding.formation

Tools for creating new bonds from free Ports in RDKit Mols

Attributes

LOGGER

Functions

increase_bond_order() → None)

Exchange two ports for a bond of one higher order in a modifiable RWMol. Can optionally specify a port flavor for greater selectivity

Module Contents

polymerist.rdutils.bonding.formation.LOGGER
polymerist.rdutils.bonding.formation.increase_bond_order(rwmol: rdkit.Chem.rdchem.RWMol, atom_id_1: int, atom_id_2: int, flavor_pair: tuple[int | None, int | None] = (None, None)) → None[source]

Exchange two ports for a bond of one higher order in a modifiable RWMol. Can optionally specify a port flavor for greater selectivity