polymerist.rdutils.rdprops.bondprops

For assigning, transferring, and removing properties of RDKit Bonds

Attributes

`bond_ids_with_prop`(→ list[int])	Returns list of indices of bonds which have a particular property assigned
`aggregate_bond_prop`(→ dict[int, T])	Collects the values of a given Prop across all bonds in an RDKit molecule
`clear_bond_props`(→ None)	Wipe properties of all bonds in a molecule
`annotate_bond_prop`(→ None)	Labels the desired Prop for all bonds in a Mol which have it
`annotate_bond_ids`(→ None)	Draws bond indices over their positions when displaying a Mol.
`clear_bond_annotations`(→ None)	Removes bond annotations over their positions when displaying a Mol

polymerist.rdutils.rdprops.bondprops.bond_ids_with_prop(rdmol: rdkit.Chem.Mol, prop_name: str) → list[int][source]: Returns list of indices of bonds which have a particular property assigned

polymerist.rdutils.rdprops.bondprops.aggregate_bond_prop(rdmol: rdkit.Chem.Mol, prop: str, prop_type: T = str) → dict[int, T][source]: Collects the values of a given Prop across all bonds in an RDKit molecule

polymerist.rdutils.rdprops.bondprops.clear_bond_props(rdmol: rdkit.Chem.Mol) → None[source]: Wipe properties of all bonds in a molecule

polymerist.rdutils.rdprops.bondprops.annotate_bond_prop(rdmol: rdkit.Chem.Mol, prop: str, prop_type: T = str, annotate_precision: int | None = None) → None[source]: Labels the desired Prop for all bonds in a Mol which have it

polymerist.rdutils.rdprops.bondprops.annotate_bond_ids(rdmol: rdkit.Chem.Mol, bond_id_remap: dict[int, int] | None = None) → None[source]: Draws bond indices over their positions when displaying a Mol. Can optionally provide a dict mapping bond indices to some other integers

polymerist.rdutils.rdprops.bondprops.clear_bond_annotations(rdmol: rdkit.Chem.Mol) → None[source]: Removes bond annotations over their positions when displaying a Mol