polymerist.rdutils.bonding.dissolution

Tools for breaking bonds in RDKit Mols and assigning new Ports

Attributes

LOGGER

Functions

decrease_bond_order(→ None)	Lower the order of a bond between two atoms and insert two new ports in its place, raising Exception if no bond exists
dissolve_bond(→ None)	Completely decompose a bond between two atoms, filling in ports with the chosen flavor

Module Contents

polymerist.rdutils.bonding.dissolution.LOGGER

polymerist.rdutils.bonding.dissolution.decrease_bond_order(rwmol: rdkit.Chem.rdchem.RWMol, atom_id_1: int, atom_id_2: int, new_flavor_pair: tuple[int, int] | None = None) → None

Lower the order of a bond between two atoms and insert two new ports in its place, raising Exception if no bond exists

polymerist.rdutils.bonding.dissolution.dissolve_bond(rwmol: rdkit.Chem.rdchem.RWMol, atom_id_1: int, atom_id_2: int, new_flavor_pair: tuple[int, int] | None = None) → None

Completely decompose a bond between two atoms, filling in ports with the chosen flavor