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
Metadata
1 maintainer
Release files for steamroll 0.0.14
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| File | Size | Uploaded | Provenance | Actions |
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| steamroll-0.0.14.tar.gz | 81.9 kB | Without provenance | Details for steamroll-0.0.14.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| steamroll-0.0.14-py3-none-any.whl | Python 3 | none | any | Details for steamroll-0.0.14-py3-none-any.whl |
Total release size: 117.4 kB
Release files / steamroll-0.0.14.tar.gz
| Download URL | steamroll-0.0.14.tar.gz |
|---|---|
| Size | 81.9 kB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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Release files / steamroll-0.0.14-py3-none-any.whl
| Download URL | steamroll-0.0.14-py3-none-any.whl |
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| Size | 35.6 kB |
| Tags | Python 3 |
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Security for steamroll 0.0.14
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