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
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
steamroll-0.0.14.tar.gz
(81.9 kB
view details)
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file steamroll-0.0.14.tar.gz.
File metadata
- Download URL: steamroll-0.0.14.tar.gz
- Upload date:
- Size: 81.9 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via:
uv/0.12.12 {"installer":{"name":"uv","version":"0.12.12","subcommand":["publish"]},"python":null,"implementation":{"name":null,"version":null},"distro":{"name":"Ubuntu","version":"24.04","id":"noble","libc":null},"system":{"name":null,"release":null},"cpu":null,"openssl_version":null,"setuptools_version":null,"rustc_version":null,"ci":true}
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
ef52b00c5657c3cdccc0664cf64e3f2887c463efe12c45cca50f11d1f27ba52e
|
|
| MD5 |
e46f8a092e3900cadb4b61b97f429910
|
|
| BLAKE2b-256 |
ff48dbdc09c306cf07dd247338d8000179bdc90640f0f9385d43776f97d50516
|
File details
Details for the file steamroll-0.0.14-py3-none-any.whl.
File metadata
- Download URL: steamroll-0.0.14-py3-none-any.whl
- Upload date:
- Size: 35.6 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via:
uv/0.12.12 {"installer":{"name":"uv","version":"0.12.12","subcommand":["publish"]},"python":null,"implementation":{"name":null,"version":null},"distro":{"name":"Ubuntu","version":"24.04","id":"noble","libc":null},"system":{"name":null,"release":null},"cpu":null,"openssl_version":null,"setuptools_version":null,"rustc_version":null,"ci":true}
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
0d363eedac319f7c2e915bca8ef3d0c55454b33488b3e81dedae7a447de0e1d0
|
|
| MD5 |
60cb0aa7ce3c3511e5d9a7a56f8192e6
|
|
| BLAKE2b-256 |
f8c7a0eeed78faa583b27083d8851f05b9c8e5c8178ae732c5792e7d72bb57a0
|
