Public record
Software health reportschema 0.34.0 · metrics 2.10.0 · 2026-10-11 11:27 UTC

lukasturcani / stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

PythonMIT★ 291 stars⑂ 55 forkssince Mar 2018View on GitHub ↗
KindCommand-line toolLibraryhow this is determined
#chemistry#cheminformatics#reactions#computational-science#computational-chemistry#materials-science#materials-design#materials-discoveries#materials-screening#molecular-structures#molecular-modeling#molecular-evolution

lukasturcani/stk holds a health index of 73 out of 100, placing it in the Good band. It scores highest on Engineering Quality (83/100) and lowest on Vitality (48/100). It was last updated today. A single contributor accounts for most of its recent work.

73
overall / 100
Good

Software health index

Metrics are grouped into weighted categories on one standardized 1–100 scale. Overall starts as their weighted mean, calibrated against the distribution of the public record so bands carry percentile meaning; when public evidence triggers the High-Risk Jurisdiction Policy, the rating is adjusted and receives an At Risk ceiling of 34.

73
Exceptional93-100The record's top tier (≈ top 5%); essentially all checked criteria met
Excellent80-92Strong across the board; minor gaps
Good65-79Healthy; gaps are limited and manageable
Moderate50-64Acceptable with notable gaps; review recommended
Weak35-49Material weaknesses across several areas
At Risk20-34Significant weaknesses; adoption warrants caution
Critical1-19Severe problems (abandoned, single-maintainer, no hygiene)
VitalityCommunity &AdoptionSustainability &GovernanceEngineeringQualitySecurityAI Readiness

Score profile

Each axis is a category. The shape matters more than the average — a healthy subject fills the whole shape, while a spike-and-crater profile means strength in one dimension is masking risk in another.

The weighted overall 64 is calibrated to 73 on the published index scale (record calibration 2026-08-02).

Ownership

Lukas TurcaniPersonal account
96 followers89 public repossince Mar 2016

This repository is owned by a personal account. A single-owner project carries more continuity risk than an organization-backed one.

Package ecosystems

RegistryPackageVersionDownloads / moVersionsLast publish
PyPIstk2026.10.11.15,5591230 days ago

Metrics by category

Vitality

Is the project alive — is code being written and are releases shipping?

48Weak · 21% of overall

Development activity

59Moderate
How it's scored
36/36Push recency — last push 0 days ago
2.8/36Commit cadence — 4/52 weeks with commits
10.6/18Commit volume — 14 commits in the last year
10/10OpenSSF Scorecard: Maintained — 14 commit(s) and 1 issue activity found in the last 90 days -- score normalized to 10
Inputs used
commits_last_year14
human_commit_share0.9
days_since_last_push0
active_weeks_last_year4

Release discipline

32At Risk
How it's scored
16.2/27Ships releases — 1 version tags (no GitHub releases)
0/36Release recency — latest release 2,114 days ago
12.6/27Release cadence — cadence unknown (single release)
0/10OpenSSF Scorecard: Signed-Releases — no data
Inputs used
releases_count1
latest_release_tagv2020.12.26
releases_from_tagsyes
days_since_latest_release2,114
mean_days_between_releases—
Excluded from scoring (no data or not applicable): OpenSSF Scorecard: Signed-Releases. Remaining weights renormalized.

Community & Adoption

Does the project have users, downloads, attention, and a welcoming setup for contributors?

59Moderate · 17% of overall

Popularity & adoption

59Moderate
How it's scored
39.9/60Stars — 291 stars
14.4/25Forks — 55 forks
5/15Watchers — 9 watchers
Inputs used
forks55
stars291
watchers9
growth_stateunverified
growth_factor_pct100
growth_unverified_reasonno_history

Community health

57Moderate
How it's scored
22.5/22.5README
22.5/22.5License — recognized license (MIT)
0/18CONTRIBUTING guide
0/13.5Code of conduct
0/7.2Issue template
6.3/6.3PR template
Inputs used
has_readmeyes
has_licenseyes
readme_badges2
has_contributingno
has_issue_templateno
has_code_of_conductno
readme_badge_servicesgithub.com, readthedocs.org
has_pull_request_templateyes

Ecosystem adoption (downloads)

62Moderate
How it's scored
49.9/80Monthly downloads — 5,559 downloads/month across pypi
0/20Registry dependents — not reported by this ecosystem
Inputs used
packagesstk
dependents—
ecosystemspypi
total_downloads—
monthly_downloads5,559
unverified_packages_excluded—
Excluded from scoring (no data or not applicable): Registry dependents. Remaining weights renormalized.

Sustainability & Governance

Will the project survive its people — bus factor, responsiveness, who backs it, and package upkeep?

64Moderate · 23% of overall

Maintainer resilience (bus factor)

33At Risk
How it's scored
9/54Bus factor — 1 contributor(s) cover half of all commits
1.7/22.5Commit distribution — top contributor authored 92% of commits
12.2/13.5Contributor breadth — 9 contributors
10/10OpenSSF Scorecard: Contributors — project has 3 contributing companies or organizations -- score normalized to 10
Inputs used
bus_factor1
contributors_sampled9
top_contributor_share0.925

Issue & PR responsiveness

75Good
How it's scored
28.1/42Issue resolution — 67% of issues closed
24.9/30PR acceptance — 281/338 decided PRs merged
13/13Newcomer PR acceptance — 1/1 first-time contributors' PRs merged in 30d
9/15OpenSSF Scorecard: Code-Review — Found 13/20 approved changesets -- score normalized to 6
Inputs used
merged_prs281
open_issues69
closed_issues140
prs_merged_7d4
prs_decided_7d4
prs_merged_30d4
prs_decided_30d4
issue_closed_ratio0.67
closed_unmerged_prs57
first_time_authors_30d1
first_time_prs_merged_30d1
first_time_prs_decided_30d1

Ownership & stewardship

62Moderate
How it's scored
10/30Ownership backing — personal (user) account
0/20Verified domain — not applicable to user accounts
14.3/25Owner reach — 96 followers of lukasturcani
25/25Track record — 89 public repos, account ~10 yr old
Inputs used
followers96
owner_typeUser
is_verified—
owner_loginlukasturcani
public_repos89
account_age_days3,861
Excluded from scoring (no data or not applicable): Verified domain. Remaining weights renormalized.

Package maintenance

100Exceptional
How it's scored
25/25Published & resolvable — 1 package(s) on pypi
35/35Publish recency — latest publish 0 days ago
20/20Version history — 123 published versions
20/20Not deprecated — active, not deprecated or yanked
Inputs used
packagesstk
ecosystemspypi
any_deprecatedno
min_days_since_publish0

Engineering Quality

Are baseline engineering and documentation practices in place?

83Excellent · 19% of overall

Engineering practices

78Good
How it's scored
24/24CI workflows — 2 workflow(s)
24/24Tests present
16/16Linter config — pyproject.toml ([tool.ruff])
0/9.6Pre-commit hooks
0/6.4.editorconfig
14/20OpenSSF Scorecard: CI-Tests — 20 out of 26 merged PRs checked by a CI test -- score normalized to 7
Inputs used
has_ciyes
has_testsyes
has_editorconfigno
has_linter_configyes
has_precommit_configno

Documentation

90Excellent
How it's scored
30/30README
25/25Documentation directory
15/15Documentation / homepage site — https://stk.readthedocs.io/
10/10Repository description
10/10Topics — 12 topics
0/10Wiki
Inputs used
topicschemistry, cheminformatics, reactions, computational-science, computational-chemistry, materials-science, materials-design, materials-discoveries, materials-screening, molecular-structures, molecular-modeling, molecular-evolution
has_wikino
homepagehttps://stk.readthedocs.io/
docs_sitehttps://stk.readthedocs.io/
has_readmeyes
has_docs_diryes
has_descriptionyes

Security

Are visible security and supply-chain practices strong, without unresolved high-risk jurisdiction exposure?

68Good · 16% of overall

Security posture

60Moderate
How it's scored
7.5/7.5Binary-Artifacts — no binaries found in the repo
0/7.5Branch-Protection — no data
1.8/2.5CI-Tests — 20 out of 26 merged PRs checked by a CI test -- score normalized to 7
0/2.5CII-Best-Practices — no effort to earn an OpenSSF best practices badge detected
4.5/7.5Code-Review — Found 13/20 approved changesets -- score normalized to 6
2.5/2.5Contributors — project has 3 contributing companies or organizations -- score normalized to 10
10/10Dangerous-Workflow — no dangerous workflow patterns detected
7.5/7.5Dependency-Update-Tool — update tool detected
0/5Fuzzing — project is not fuzzed
2.5/2.5License — license file detected
7.5/7.5Maintained — 14 commit(s) and 1 issue activity found in the last 90 days -- score normalized to 10
0/5Packaging — no data
0/5Pinned-Dependencies — dependency not pinned by hash detected -- score normalized to 0
0/5SAST — SAST tool is not run on all commits -- score normalized to 0
0/5Security-Policy — security policy file not detected
0/7.5Signed-Releases — no data
0/7.5Token-Permissions — detected GitHub workflow tokens with excessive permissions
7.5/7.5Vulnerabilities — 0 existing vulnerabilities detected
Inputs used
sourceopenssf_scorecard
checks_evaluated15
scorecard_versionv5.5.0
checks_inconclusive3
scorecard_aggregate6
Excluded from scoring (no data or not applicable): Branch-Protection, Packaging, Signed-Releases. Remaining weights renormalized.

Dependency advisories

100Exceptional
How it's scored
35/35Direct dependencies free of known advisories — no direct dependency carries a known advisory
0/25Indirect dependencies free of known advisories — transitive set not separable from development and test dependencies in this scope
0/40No advisories left outstanding — no advisory carries a publication date
Inputs used
sourceosv
advisories0
affected_packages0
assessed_packages130
unassessed_packages0
affected_by_severitynone
direct_affected_packages0
Excluded from scoring (no data or not applicable): Indirect dependencies free of known advisories, No advisories left outstanding. Remaining weights renormalized. Matched 130 resolved dependencies against OSV. This repository publishes no package the index resolves, so the repository dependency graph was assessed instead. That graph mixes development and test pins with shipped dependencies, so only the declared runtime dependencies are scored; transitive findings are reported as context and excluded from the score. Reachability is not analyzed.

AI Readiness

How well is the repo equipped to be developed and maintained with AI coding agents? Carries a deliberately small weight (4%): agent tooling is a real maintenance signal, but a repository with none can still reach 100/100.

72Good · 4% of overall

Agent context & guidance

55Moderate
How it's scored
0/45Agent instructions — no CLAUDE.md / AGENTS.md / editor rules
15/15Machine-readable docs (llms.txt) — llms.txt served by the project website (https://www.mongodb.com/llms.txt)
40/40Legible commit history — 70 of 90 human commits state their intent (structured subject or explanatory body)
Inputs used
has_llms_txtyes
llms_txt_urlhttps://www.mongodb.com/llms.txt
legible_history_share0.778
agent_instruction_files—
agent_instruction_max_bytes—

Verify loop (build / test / typecheck)

80Excellent
How it's scored
18/18One-command bootstrap — docs/Makefile, justfile
22/22Automated tests
11/11Lint / format config — pyproject.toml ([tool.ruff])
11/11Static type checking — src/stk/py.typed
10/10Reproducible environment — lockfile
0/10Demonstrated agent practice — no agent-authored commits among the last 100
8/8Automated maintenance — 10 of the last 100 commits are automated dependency updates
0/10OpenSSF Scorecard: Pinned-Dependencies — dependency not pinned by hash detected -- score normalized to 0
Inputs used
has_nixno
has_testsyes
lockfilesuv.lock
has_dockerfileno
typed_languageno
bootstrap_filesdocs/Makefile, justfile
has_devcontainerno
has_linter_configyes
typecheck_configssrc/stk/py.typed
agent_commit_share0
toolchain_manifests—
dependency_bot_commit_share0.1

Code legibility for models

82Excellent
How it's scored
27/45Type-checkable code — Python with type-check config (src/stk/py.typed)
55/55Manageable file sizes — 0/983 source files over 60KB
Inputs used
primary_languagePython
largest_source_bytes49,881
source_files_sampled983
oversized_source_files0

Key facts

291GitHub stars
9contributors
14commits, last 12 months
0days since last push
1releases
1bus factor
69open issues
PyPIpackage ecosystems

Data collection warnings

  • Star history unavailable: GitHub GraphQL error: Resource not accessible by personal access token
  • deps.dev does not index pypi:stk@2026.10.11.1; advisories assessed against the repository dependency graph instead

More detail

Star and fork history 0 ★ / 55 ⇿
0Stars
55Forks
1Releases

When each star and fork was added, collected from GitHub and bucketed by day. Cumulative growth sits directly above the daily additions it is made of, so the two read against each other: steady organic accretion looks nothing like an abrupt, short-lived burst. Where that difference is measurable, it is reported as growth authenticity.

010203040504822018-032022-062026-10
Major 0Minor 0Patch 1

Each point covers 8 days.

OpenSSF Scorecard 6.0 / 10
6.0aggregate

Independent, tool-agnostic security assessment from the open-source OpenSSF Scorecard. Each check rewards a security practice, not a specific vendor's tool. Checks Scorecard could not determine are marked n/a and excluded from the security score (never counted as zero).Scorecard v5.5.0 · 2026-10-11 11:26 UTC

10Binary-Artifactsno binaries found in the repo
n/aBranch-Protectioninternal error: error during branchesHandler.setup: internal error: some github tokens can't read classic branch protection rules: https://github.com/ossf/scorecard-action/blob/main/docs/authentication/fine-grained-auth-token.md
7CI-Tests20 out of 26 merged PRs checked by a CI test -- score normalized to 7
0CII-Best-Practicesno effort to earn an OpenSSF best practices badge detected
6Code-ReviewFound 13/20 approved changesets -- score normalized to 6
10Contributorsproject has 3 contributing companies or organizations -- score normalized to 10
10Dangerous-Workflowno dangerous workflow patterns detected
10Dependency-Update-Toolupdate tool detected
0Fuzzingproject is not fuzzed
10Licenselicense file detected
10Maintained14 commit(s) and 1 issue activity found in the last 90 days -- score normalized to 10
n/aPackagingpackaging workflow not detected
0Pinned-Dependenciesdependency not pinned by hash detected -- score normalized to 0
0SASTSAST tool is not run on all commits -- score normalized to 0
0Security-Policysecurity policy file not detected
n/aSigned-Releasesno releases found
0Token-Permissionsdetected GitHub workflow tokens with excessive permissions
10Vulnerabilities0 existing vulnerabilities detected
Direct dependencies 12
RegistryPackageVersion constraintManifest
PyPIatomlite—pyproject.toml
PyPIscipy—pyproject.toml
PyPImatplotlib—pyproject.toml
PyPIpandas—pyproject.toml
PyPIpathos—pyproject.toml
PyPIseaborn—pyproject.toml
PyPInumpy—pyproject.toml
PyPIpymongo—pyproject.toml
PyPIMCHammer—pyproject.toml
PyPISpinDry—pyproject.toml
PyPIvabene—pyproject.toml
PyPIrdkit!= 2024.3.5pyproject.toml
All dependencies 130

Full resolved dependency set from the GitHub dependency graph: 14 direct and 116 indirect (transitive) packages. The transitive closure is complete when the repository commits a lockfile.

RegistryPackageVersionRelation
PyPIatomlite4.5.0direct
PyPImatplotlib3.11.2direct
PyPImchammer2024.2.29.0direct
PyPInumpy2.4.6direct
PyPInumpy2.5.3direct
PyPIpandas3.0.6direct
PyPIpathos0.3.5direct
PyPIpymongo4.18.3direct
PyPIrdkit2026.9.1direct
PyPIscipy1.17.1direct
PyPIscipy1.18.1direct
PyPIseaborn0.13.2direct
PyPIspindry2026.3.17.0direct
PyPIvabene0.0.5direct
PyPIalabaster1.0.0indirect
PyPIanywidget0.11.0indirect
PyPIast-serialize0.12.1indirect
PyPIasttokens3.0.2indirect
PyPIbabel2.18.0indirect
PyPIbackports-tarfile1.2.0indirect
PyPIbuild1.6.1indirect
PyPIcertifi2026.7.22indirect
PyPIcffi2.1.1indirect
PyPIcharset-normalizer3.5.2indirect
PyPIchemiscope1.1.0indirect
PyPIclick8.5.0indirect
PyPIcolorama0.4.6indirect
PyPIcomm0.2.3indirect
PyPIcontourpy1.3.3indirect
PyPIcontourpy1.4.0indirect
PyPIcoverage7.16.2indirect
PyPIcryptography50.0.2indirect
PyPIcycler0.12.1indirect
PyPIdill0.4.1indirect
PyPIdnspython2.9.0indirect
PyPIdocutils0.22.4indirect
PyPIexecuting2.3.0indirect
PyPIfonttools4.66.1indirect
PyPIid1.6.1indirect
PyPIidna3.20indirect
PyPIimagesize2.0.1indirect
PyPIimportlib-metadata9.0.1indirect
PyPIiniconfig2.3.1indirect
PyPIipython9.17.1indirect
PyPIipython-pygments-lexers1.1.1indirect
PyPIipywidgets8.1.9indirect
PyPIjaraco-classes3.4.0indirect
PyPIjaraco-context6.1.2indirect
PyPIjaraco-functools4.6.0indirect
PyPIjedi0.20.0indirect
PyPIjeepney0.9.0indirect
PyPIjinja23.1.6indirect
PyPIjupyterlab-widgets3.0.17indirect
PyPIkeyring25.7.0indirect
PyPIkiwisolver1.5.1indirect
PyPIlibrt0.16.0indirect
PyPImarkdown-it-py4.2.0indirect
PyPImarkupsafe3.0.4indirect
PyPImatplotlib-inline0.2.2indirect
PyPImdurl0.1.2indirect
PyPImoldoc3.0.0indirect
PyPImore-itertools11.1.0indirect
PyPImultiprocess0.70.19indirect
PyPImypy2.4.0indirect
PyPImypy-extensions1.1.0indirect
PyPInetworkx3.6.1indirect
PyPInetworkx3.7indirect
PyPInh30.3.7indirect
PyPIpackaging26.3indirect
PyPIparso0.8.7indirect
PyPIpathspec1.1.1indirect
PyPIpexpect4.9.0indirect
PyPIpillow12.3.0indirect
PyPIpip26.2.1indirect
PyPIpip-tools7.6.2indirect
PyPIpluggy1.6.0indirect
PyPIpolars2.0.0indirect
PyPIpolars-runtime-322.0.0indirect
PyPIpox0.3.7indirect
PyPIppft1.7.8indirect
PyPIprompt-toolkit3.0.53indirect
PyPIpsutil7.2.2indirect
PyPIpsygnal0.16.1indirect
PyPIptyprocess0.7.0indirect
PyPIpure-eval0.2.4indirect
PyPIpy-cpuinfo210.1.1indirect
PyPIpycparser3.11indirect
PyPIpygments2.21.0indirect
PyPIpyparsing3.3.3indirect
PyPIpyproject-hooks1.3.3indirect
PyPIpytest9.1.1indirect
PyPIpytest-benchmark5.3.0indirect
PyPIpytest-cov7.1.0indirect
PyPIpytest-datadir1.8.0indirect
PyPIpytest-lazy-fixtures1.4.1indirect
PyPIpython-dateutil2.9.0.post0indirect
PyPIpywin32-ctypes0.2.3indirect
PyPIreadme-renderer46.0indirect
PyPIrequests2.34.2indirect
PyPIrequests-toolbelt1.0.0indirect
PyPIrfc39862.0.0indirect
PyPIrich15.0.0indirect
PyPIroman-numerals4.1.0indirect
PyPIruff0.17.0indirect
PyPIsecretstorage3.5.0indirect
PyPIsetuptools84.0.0indirect
PyPIsix1.17.0indirect
PyPIsnowballstemmer3.1.1indirect
PyPIsphinx9.0.4indirect
PyPIsphinx9.1.0indirect
PyPIsphinx-copybutton0.5.2indirect
PyPIsphinx-rtd-theme3.1.0indirect
PyPIsphinxcontrib-applehelp2.0.0indirect
PyPIsphinxcontrib-devhelp2.0.0indirect
PyPIsphinxcontrib-htmlhelp2.1.0indirect
PyPIsphinxcontrib-jquery4.1indirect
PyPIsphinxcontrib-jsmath1.0.1indirect
PyPIsphinxcontrib-qthelp2.0.0indirect
PyPIsphinxcontrib-serializinghtml2.0.0indirect
PyPIstack-data0.6.3indirect
PyPItomli2.5.0indirect
PyPItraitlets5.16.1indirect
PyPItwine7.0.0indirect
PyPItyping-extensions4.16.0indirect
PyPItzdata2026.5indirect
PyPIurllib32.8.0indirect
PyPIwcwidth0.9.2indirect
PyPIwheel0.48.0indirect
PyPIwidgetsnbextension4.0.16indirect
PyPIzipp4.1.1indirect
Dependency advisories 0

This repository publishes no package the index resolves, so its own dependency graph was assessed — 130 packages, which also include development and test pins that never ship: 0 carry known advisories, of which 0 are direct.

No known advisories affect the assessed dependencies.

An advisory means the version recorded in the dependency graph falls inside an advisory’s affected range. Reachability is not analysed, and the graph includes development and test pins — a finding may concern tooling rather than shipped software.

Raw JSON report machine-readable

Feedback

Spotted something off in this report, or have thoughts to share? Wrong measurements, missed tooling, ideas, questions — anything is welcome. Every message is read and gets a response.

The message is kept through sign-in.

Related records

Inspected repositories sharing catalogue tags or ecosystems with lukasturcani/stk. Read them side by side →

84mat3ra/madeMaterials Design library. A JavaScript/TypeScript and Python library allowing for the creation and manipulation of material structures from atoms up.Excellent77kent-tokyo/renkinLocal and reproducible route auditing for AiZynthFinder, Syntheseus and RENKIN — plus a portable Rust retrosynthesis engine.Good75MolCrafts/molrs[WIP] Molcrafts rust kernelGood51jigonzalez930209/sci-formHigh-performance 3D molecular conformer generation inspired by RDKit's ETKDG algorithm. Built with Rust for maximum speed, providing scientific accuracy and native support for Python, TypeScript (WASM), and CLI.Moderate30milicazmarkovic/selfies-jsAt Risk16lukasturcani/mol-drawA lightweight, 3D molecular viewer for JavaScript and PureScript applications.Critical

Scores are signals, not warranties. They reflect publicly visible practices on GitHub — not a code audit, and not a security guarantee.

Missing data is excluded and weights renormalized, never scored as zero. Methodology is versioned and open: metrics v2.10.0, schema v0.34.0 — full methodology · metrics wiki.

How one result sits in the wider record: aggregate statistics — PyPI.