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.
1 maintainer
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