Steamroll

Package for creating RDKit molecules from 3D molecules.

Usage

Steamroll is simple to use. Simply supply atomic numbers and coordinates (in Å):

from steamroll.steamroll import SteamrollConversionError, to_rdkit

atomic_numbers: list[float] = ...
coordinates: list[float] = ...
charge: int = 0

try:
    rdkit_molecule = to_rdkit(atomic_numbers, coordinates, charge=charge, remove_Hs=True)
except SteamrollConversionError as e:
    raise ValueError("Conversion to RDKit failed!") from e

Credits

This package was created with Cookiecutter and the jevandezande/uv-cookiecutter project template.