Third-party Notices¶
CADDForge's own code is MIT licensed. Components included in the rendered documentation retain their upstream copyright and licence terms. The complete texts below accompany the site, its wheel, and its source distribution.
Theme and rendered documentation¶
| Component | Upstream | Licence text |
|---|---|---|
| Material for MkDocs | squidfunk/mkdocs-material | MIT |
| ProperDocs | properdocs/properdocs | BSD |
| mkdocstrings | mkdocstrings/mkdocstrings | ISC |
| mkdocstrings-python | mkdocstrings/python | ISC |
| Section Index | oprypin/mkdocs-section-index | MIT |
| PyMdown Extensions | facelessuser/pymdown-extensions | MIT and upstream notices |
| Material Extensions | facelessuser/mkdocs-material-extensions | MIT |
JavaScript and styles¶
The reviewed theme assets come from Material for MkDocs 9.7.7. Its upstream dependency lockfile records the component versions. Dependencies used only to compile the theme are not themselves shipped as executable build tools.
Documentation build dependencies pin this theme version, and the asset hook
rejects a different installed version. When upgrading, review the actual bundled
components and update the dependency pins, scripts/site_assets.py, this
inventory, and the full licence texts together. These build dependencies are not
required to view the installed documentation.
| Component | Version | Upstream | Licence text |
|---|---|---|---|
| clipboard.js | 2.0.11 | zenorocha/clipboard.js | MIT |
| good-listener / delegate / select | 1.2.2 / 3.2.0 / 1.1.2 | Zeno Rocha | MIT |
| tiny-emitter | 2.1.0 | scottcorgan/tiny-emitter | MIT |
| escape-html | 1.0.3 | component/escape-html | MIT |
| focus-visible | 5.2.1 | WICG/focus-visible | Upstream notice, W3C terms |
| fuzzaldrin-plus | 0.6.0 | jeancroy/fuzzaldrin-plus | MIT |
| Lunr | 2.3.9 | olivernn/lunr.js | MIT |
| RxJS | 7.8.2 | ReactiveX/rxjs | Apache 2.0 |
| tslib helpers | 2.7.0 | microsoft/tslib | 0BSD |
| Preact | 10.28.2 | preactjs/preact | MIT |
| material-design-color | 2.3.2 | mrmlnc/material-color | MIT |
| material-shadows | 3.0.1 | mrmlnc/material-shadows | MIT |
Copyrights include Martin Donath (theme), Zeno Rocha (clipboard and listener utilities), Scott Corgan (emitter), TJ Holowaychuk, Andreas Lubbe and Tiancheng Gu (escaping), WICG contributors (focus), Jean Christophe Roy and GitHub Inc. (fuzzy matching), Oliver Nightingale (search), Google, Netflix, Microsoft and contributors (RxJS), Jason Miller (Preact), and Denis Malinochkin (colours and shadows). The licence files preserve the individual notices.
The fuzzaldrin-plus notice was checked against the redistributed original in IAH's licence inventory and Siemens' software notices. The material-shadows copyright was checked against UNIVERGE BLUE's software notices and its upstream MIT declaration.
The site provides English search. The build excludes unused language-search
assets, including lunr-languages, TinySegmenter and Wordcut. English search
uses Lunr inside the retained search worker. Adding another search language
requires reviewing and shipping its licences and any corresponding source
obligations before enabling it.
Icons¶
Material embeds icons from these upstream collections; their original licences are preserved even when only a subset of icons is rendered.
| Collection | Upstream | Licence text |
|---|---|---|
| Font Awesome Free | FortAwesome/Font-Awesome | CC BY 4.0 icons, OFL fonts, MIT code |
| Material Design Icons | Templarian/MaterialDesign | Upstream terms |
| Octicons | primer/octicons | MIT |
| Simple Icons | simple-icons/simple-icons | CC0 and upstream notices |
Scientific runtime dependencies¶
PyOCL is installed separately as
pyocl-idor and imported as pyocl.
Its distribution supplies the Java helper classes and OpenChemLib runtime; these
files are not copied into CADDForge wheels or documentation assets. The dependency
retains its own licence and upstream notices. Refer to its published distribution
and OpenChemLib upstream for attribution
and redistribution terms.
The third-party/ workspace maintains two independent distributions published
on PyPI. They are not vendored into CADDForge runtime wheels. Their upstream
Python code and parameter data are unchanged; Uni-Dock Tools
ships a rebuilt AutoGrid executable with its complete corresponding source.
| Distribution | Pinned upstream | Terms and licence texts |
|---|---|---|
caddforge-opencosmors 0.0.1 |
openCOSMO-RS_py commit 64e42bb | LGPLv3, incorporating GPLv3 |
caddforge-unidock-tools 1.1.3 |
Uni-Dock tag 1.1.3, commit caf3161 | Python code: Apache-2.0; AutoGrid executable and parameter data: GPLv2 or later |
The import names remain opencosmorspy and unidock_tools; the Uni-Dock Tools
command remains unidocktools. The openCOSMO-RS licence follows the newer
upstream LICENSE and confirmed licence-change commit; its historical README
and setup metadata have an outdated GPLv2 statement. Its wheel must be supplied
with its matching complete source archive and LGPL/GPL texts.
The maintained Uni-Dock Tools distribution replaces its original prebuilt AutoGrid
executable with a validated Linux x86-64 build reported as 4.2.9+caddforge.1.
Its source is AutoGrid v4.2.9
with a documented compatibility patch, including the GPL-licensed directional
hydrogen-bond vector loop from
commit c3d5eafe.
The source, original GPL text, patch, offline build helper, and provenance are
included in both its wheel and source archive. Wheel installation places these
under share/caddforge-unidock-tools/autogrid/ in the Python environment.
The matching GCC 11.4.0 OpenMP runtime is statically linked under GPLv3-or-later
with the GCC Runtime Library Exception 3.1. Its
GPL text,
exception, and
original notice are included.
The exception permits this GCC-compiled combination without changing the
licences of the independent AutoGrid and Uni-Dock Tools code. The
manylinux_2_28_x86_64 wheel needs Linux x86-64 with glibc 2.28 or newer; users
need no separate libgomp installation.
The old ADFR Suite executable was identified exactly, but its complete source
could not be verified; that binary is excluded. Optional BH-tree source files
with conflicting MSMS-specific notices are neither distributed nor compiled.
The original AD4.1_bound.dat retains the copyright of Garrett M. Morris,
David S. Goodsell, Ruth Huey, and Arthur J. Olson. AutoGrid source retains The
Scripps Research Institute notices. These components retain GPLv2-or-later terms;
the complete distribution is not solely Apache-2.0. All 87 AD4 maps in the three
public regression boxes match the original executable exactly. The direct atom
scan is slower for AD4 grid generation; current default CADDForge receptor
preparation does not generate those grids. GPU docking is not covered by those
checks; see the release's validation report
and source README for practical limits.
Each distribution preserves upstream authors, original notices and licence files,
and records the exact revision and runtime hashes in UPSTREAM.json. CADDForge
itself remains MIT licensed; renaming these dependencies does not relicense them.
Both published distributions were installed together from public PyPI in a
fresh Python 3.12 Linux x86-64 environment. Imports, command help, the bundled
AutoGrid executable and source hashes, and a water/ethanol COSMO-RS numerical
regression passed. The edited QM and docking sources now require
caddforge-opencosmors==0.0.1 and caddforge-unidock-tools==1.1.3,
respectively. Release updated components and test new bundle pins before
claiming a complete public CADDForge installation.
Other CADDForge packages¶
The GUI ships React's full MIT text and copyright notice in
caddforge_gui/static/THIRD_PARTY_LICENSES. Its Mol* helper loads the upstream
viewer at runtime. The MD package preserves the vendored OpenBPMD notice and MIT
licence in its source and wheel. Scientific method citations are listed
separately in Method References.
When changing the theme, frontend dependencies, or embedded assets, review and update these notices and full texts against the actual generated distribution. Preserve embedded upstream comments when rebuilding JavaScript and CSS.