polymerist.rdutils.rdcoords.tiling
==================================

.. py:module:: polymerist.rdutils.rdcoords.tiling

.. autoapi-nested-parse::

   For generating periodically-tiled topologies from RDKit Mols



Functions
---------

.. autoapisummary::

   polymerist.rdutils.rdcoords.tiling.rdmol_effective_radius
   polymerist.rdutils.rdcoords.tiling.tile_lattice_with_rdmol


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

.. py:function:: rdmol_effective_radius(rdmol: rdkit.Chem.Mol, conf_id: int = 0) -> float

   Determine an effective radius of influence of a molecule such that all atoms are within this radius


.. py:function:: tile_lattice_with_rdmol(rdmol: rdkit.Chem.Mol, lattice_points: numpy.ndarray[polymerist.genutils.typetools.numpytypes.Shape[polymerist.genutils.typetools.numpytypes.N, 3], float], rotate_randomly: bool = True, conf_id: int = 0) -> rdkit.Chem.Mol

   Generate a tiled topology of copies of an RDKit molecule, transformed to occupy the same relative positions as points on the given lattice with unit dimensions
   if "random_rotations" is True, each occurrence of the molecule will also have a random rotation applied to it. Mol is NOT modified at any point in the procedure