polymerist.rdutils.rdprops.atomprops
====================================

.. py:module:: polymerist.rdutils.rdprops.atomprops

.. autoapi-nested-parse::

   For assigning, transferring, and removing properties of RDKit Atoms



Attributes
----------

.. autoapisummary::

   polymerist.rdutils.rdprops.atomprops.T
   polymerist.rdutils.rdprops.atomprops.label_R_groups


Functions
---------

.. autoapisummary::

   polymerist.rdutils.rdprops.atomprops.atom_ids_with_prop
   polymerist.rdutils.rdprops.atomprops.aggregate_atom_prop
   polymerist.rdutils.rdprops.atomprops.clear_atom_props
   polymerist.rdutils.rdprops.atomprops.annotate_atom_prop
   polymerist.rdutils.rdprops.atomprops.annotate_atom_ids
   polymerist.rdutils.rdprops.atomprops.clear_atom_annotations
   polymerist.rdutils.rdprops.atomprops.label_linkers


Module Contents
---------------

.. py:data:: T

.. py:function:: atom_ids_with_prop(rdmol: rdkit.Chem.Mol, prop_name: str) -> list[int]

   Returns list of indices of atoms which have a particular property assigned


.. py:function:: aggregate_atom_prop(rdmol: rdkit.Chem.Mol, prop: str, prop_type: T = str) -> dict[int, T]

   Collects the values of a given Prop across all atoms in an RDKit molecule


.. py:function:: clear_atom_props(rdmol: rdkit.Chem.Mol) -> None

   Wipe properties of all atoms in a molecule


.. py:function:: annotate_atom_prop(rdmol: rdkit.Chem.Mol, prop: str, prop_type: T = str, annotate_precision: Optional[int] = None) -> None

   Labels the desired Prop for all atoms in a Mol which have it


.. py:function:: annotate_atom_ids(rdmol: rdkit.Chem.Mol, atom_id_remap: Optional[dict[int, int]] = None) -> None

   Draws atom indices over their positions when displaying a Mol.
   Can optionally provide a dict mapping atom indices to some other integers


.. py:function:: clear_atom_annotations(rdmol: rdkit.Chem.Mol) -> None

   Removes atom annotations over their positions when displaying a Mol


.. py:function:: label_linkers(rdmol: rdkit.Chem.Mol, label_props: Iterable[str] = None, naming_funct: Optional[Callable[[int], str]] = None) -> None

   Labels wild-type ("*") atoms in a Mol for display


.. py:data:: label_R_groups