- maintainers:
- documentation:
- discord:
Overview
stk is a Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design, and the creation of molecular, and molecular property, databases. The documentation of stk is available on https://stk.readthedocs.io and the project’s Discord server can be joined through https://discord.gg/zbCUzuxe2B.
Installation
To get stk, you can install it with pip:
pip install stkIf you would like to get updated when a new release of stk comes out, which happens pretty regularly, click on the watch button on the top right corner of the GitHub page. Then select Releases only from the dropdown menu.
You can see the latest releases here:
There will be a corresponding release on pip for each release on GitHub, and you can update your stk with:
pip install stk --upgradeWarning:
SMILES strings generated with stk version v2025.07.17.0 or sooner (using rdkit version 2024.9.1 or sooner) will be different than newer versions due to a change in handling the valence of organic atoms bound to metals. Details can be found in the rdkit release notes 2025_03_1. No changes occur in stk construction. An example change in SMILES: CCCO->[Fe+2] becomes CCC[OH]->[Fe+2].
Developer Setup
just setupSetup the MongoDB container (make sure docker is installed):
just mongoRun code checks:
just checkHow To Cite
If you use stk please cite
and
Publications
about stk
Describing metal-organic cage usage: Unlocking the computational design of metal–organic cages
(Out of date) stk: A Python Toolkit for Supramolecular Assembly | chemrxiv
using stk
Using stk for constructing larger numbers of coarse-grained models: Systematic exploration of accessible topologies of cage molecules via minimalistic models
Acknowledgements
I began developing this code when I was working in the Jelfs group, http://www.jelfs-group.org/, whose members often provide me with very valuable feedback, which I gratefully acknowledge.
2 maintainers
Metadata
2 maintainers
Release files for stk 2026.1.4.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| stk-2026.1.4.0.tar.gz | 1.4 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| stk-2026.1.4.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 1.8 MB
Release files / stk-2026.1.4.0.tar.gz
| Download URL | stk-2026.1.4.0.tar.gz |
|---|---|
| Size | 1.4 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
d9b4e16adeaf6d01d7189b7b8fb754f8ec5f8ad83db484ccabef2f6a8bbaa0ad
|
|
BLAKE2b-256 checksum How to use checksums |
d0f3f7b71dd64a702e33ecc563c66a9411750507f61289442315602c35e04fc8
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
uv/0.9.21 {"installer":{"name":"uv","version":"0.9.21","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}
|
Release files / stk-2026.1.4.0-py3-none-any.whl
| Download URL | stk-2026.1.4.0-py3-none-any.whl |
|---|---|
| Size | 402.9 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
6ef651bccbbe35ed0e9897b4598297857b5d7c5d12f06de14aa3f38473bce602
|
|
BLAKE2b-256 checksum How to use checksums |
022b552509266d798149b5ad238f8a41ea072c4f3b4e0a4f0f325a099558e2c0
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
uv/0.9.21 {"installer":{"name":"uv","version":"0.9.21","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}
|
