Package to convert 3D molecules to RDKit
Project description
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.
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