molex 0.2.1__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- molex-0.2.1/.github/workflows/ci.yml +63 -0
- molex-0.2.1/.github/workflows/docs.yml +62 -0
- molex-0.2.1/.github/workflows/release.yml +95 -0
- molex-0.2.1/.gitignore +47 -0
- molex-0.2.1/Cargo.lock +966 -0
- molex-0.2.1/Cargo.toml +88 -0
- molex-0.2.1/LICENSE +22 -0
- molex-0.2.1/PKG-INFO +70 -0
- molex-0.2.1/README.md +52 -0
- molex-0.2.1/benches/analysis.rs +174 -0
- molex-0.2.1/benches/codec.rs +133 -0
- molex-0.2.1/benches/parsing.rs +128 -0
- molex-0.2.1/clippy.toml +6 -0
- molex-0.2.1/deny.toml +32 -0
- molex-0.2.1/docs/book/.nojekyll +1 -0
- molex-0.2.1/docs/book/404.html +244 -0
- molex-0.2.1/docs/book/architecture/data-flow.html +316 -0
- molex-0.2.1/docs/book/architecture/overview.html +317 -0
- molex-0.2.1/docs/book/ayu-highlight-3fdfc3ac.css +77 -0
- molex-0.2.1/docs/book/book-a0b12cfe.js +843 -0
- molex-0.2.1/docs/book/clipboard-1626706a.min.js +7 -0
- molex-0.2.1/docs/book/css/chrome-ae938929.css +756 -0
- molex-0.2.1/docs/book/css/general-2459343d.css +408 -0
- molex-0.2.1/docs/book/css/print-9e4910d8.css +50 -0
- molex-0.2.1/docs/book/css/variables-8adf115d.css +383 -0
- molex-0.2.1/docs/book/elasticlunr-ef4e11c1.min.js +10 -0
- molex-0.2.1/docs/book/favicon-8114d1fc.png +0 -0
- molex-0.2.1/docs/book/favicon-de23e50b.svg +22 -0
- molex-0.2.1/docs/book/fonts/OPEN-SANS-LICENSE.txt +202 -0
- molex-0.2.1/docs/book/fonts/SOURCE-CODE-PRO-LICENSE.txt +93 -0
- molex-0.2.1/docs/book/fonts/fonts-9644e21d.css +100 -0
- molex-0.2.1/docs/book/fonts/open-sans-v17-all-charsets-300-7736aa35.woff2 +0 -0
- molex-0.2.1/docs/book/fonts/open-sans-v17-all-charsets-300italic-2c7b95c0.woff2 +0 -0
- molex-0.2.1/docs/book/fonts/open-sans-v17-all-charsets-600-486c6759.woff2 +0 -0
- molex-0.2.1/docs/book/fonts/open-sans-v17-all-charsets-600italic-1a3e8659.woff2 +0 -0
- molex-0.2.1/docs/book/fonts/open-sans-v17-all-charsets-700-c22fe8c7.woff2 +0 -0
- molex-0.2.1/docs/book/fonts/open-sans-v17-all-charsets-700italic-238ae959.woff2 +0 -0
- molex-0.2.1/docs/book/fonts/open-sans-v17-all-charsets-800-3d2c812a.woff2 +0 -0
- molex-0.2.1/docs/book/fonts/open-sans-v17-all-charsets-800italic-ba1521ec.woff2 +0 -0
- molex-0.2.1/docs/book/fonts/open-sans-v17-all-charsets-italic-6c9463f7.woff2 +0 -0
- molex-0.2.1/docs/book/fonts/open-sans-v17-all-charsets-regular-2e3b1d34.woff2 +0 -0
- molex-0.2.1/docs/book/fonts/source-code-pro-v11-all-charsets-500-2bdd9410.woff2 +0 -0
- molex-0.2.1/docs/book/getting-started/installation.html +284 -0
- molex-0.2.1/docs/book/getting-started/quick-start.html +316 -0
- molex-0.2.1/docs/book/highlight-493f70e1.css +83 -0
- molex-0.2.1/docs/book/highlight-abc7f01d.js +54 -0
- molex-0.2.1/docs/book/index.html +283 -0
- molex-0.2.1/docs/book/introduction.html +283 -0
- molex-0.2.1/docs/book/mark-09e88c2c.min.js +7 -0
- molex-0.2.1/docs/book/modules/adapters.html +308 -0
- molex-0.2.1/docs/book/modules/analysis.html +303 -0
- molex-0.2.1/docs/book/modules/codec.html +329 -0
- molex-0.2.1/docs/book/modules/entity.html +344 -0
- molex-0.2.1/docs/book/modules/ffi.html +291 -0
- molex-0.2.1/docs/book/modules/python.html +302 -0
- molex-0.2.1/docs/book/print.html +879 -0
- molex-0.2.1/docs/book/searcher-c2a407aa.js +555 -0
- molex-0.2.1/docs/book/searchindex-056f3aa0.js +1 -0
- molex-0.2.1/docs/book/toc-27f43c42.js +454 -0
- molex-0.2.1/docs/book/toc.html +31 -0
- molex-0.2.1/docs/book/tomorrow-night-4c0ae647.css +104 -0
- molex-0.2.1/docs/book.toml +12 -0
- molex-0.2.1/docs/src/SUMMARY.md +22 -0
- molex-0.2.1/docs/src/architecture/data-flow.md +91 -0
- molex-0.2.1/docs/src/architecture/overview.md +74 -0
- molex-0.2.1/docs/src/getting-started/installation.md +42 -0
- molex-0.2.1/docs/src/getting-started/quick-start.md +87 -0
- molex-0.2.1/docs/src/introduction.md +30 -0
- molex-0.2.1/docs/src/modules/adapters.md +92 -0
- molex-0.2.1/docs/src/modules/analysis.md +85 -0
- molex-0.2.1/docs/src/modules/codec.md +112 -0
- molex-0.2.1/docs/src/modules/entity.md +122 -0
- molex-0.2.1/docs/src/modules/ffi.md +63 -0
- molex-0.2.1/docs/src/modules/python.md +79 -0
- molex-0.2.1/docs/type_diagram.md +229 -0
- molex-0.2.1/justfile +125 -0
- molex-0.2.1/pyproject.toml +30 -0
- molex-0.2.1/rustfmt.toml +17 -0
- molex-0.2.1/src/adapters/atomworks/from_array.rs +473 -0
- molex-0.2.1/src/adapters/atomworks/mod.rs +175 -0
- molex-0.2.1/src/adapters/atomworks/to_array.rs +395 -0
- molex-0.2.1/src/adapters/bcif/codec.rs +713 -0
- molex-0.2.1/src/adapters/bcif/mod.rs +328 -0
- molex-0.2.1/src/adapters/cif/dom.rs +254 -0
- molex-0.2.1/src/adapters/cif/extract.rs +557 -0
- molex-0.2.1/src/adapters/cif/fast.rs +319 -0
- molex-0.2.1/src/adapters/cif/mod.rs +176 -0
- molex-0.2.1/src/adapters/cif/parse.rs +544 -0
- molex-0.2.1/src/adapters/dcd.rs +323 -0
- molex-0.2.1/src/adapters/mod.rs +29 -0
- molex-0.2.1/src/adapters/mrc/mod.rs +376 -0
- molex-0.2.1/src/adapters/mrc/tests.rs +434 -0
- molex-0.2.1/src/adapters/pdb.rs +405 -0
- molex-0.2.1/src/analysis/aabb.rs +128 -0
- molex-0.2.1/src/analysis/bonds/covalent.rs +147 -0
- molex-0.2.1/src/analysis/bonds/disulfide.rs +99 -0
- molex-0.2.1/src/analysis/bonds/hydrogen.rs +118 -0
- molex-0.2.1/src/analysis/bonds/mod.rs +9 -0
- molex-0.2.1/src/analysis/mod.rs +221 -0
- molex-0.2.1/src/analysis/ss/dssp.rs +100 -0
- molex-0.2.1/src/analysis/ss/mod.rs +7 -0
- molex-0.2.1/src/analysis/ss/string.rs +70 -0
- molex-0.2.1/src/element.rs +531 -0
- molex-0.2.1/src/entity/mod.rs +14 -0
- molex-0.2.1/src/entity/molecule/atom.rs +22 -0
- molex-0.2.1/src/entity/molecule/bulk.rs +76 -0
- molex-0.2.1/src/entity/molecule/classify.rs +181 -0
- molex-0.2.1/src/entity/molecule/id.rs +108 -0
- molex-0.2.1/src/entity/molecule/mod.rs +647 -0
- molex-0.2.1/src/entity/molecule/nucleic_acid.rs +247 -0
- molex-0.2.1/src/entity/molecule/polymer.rs +14 -0
- molex-0.2.1/src/entity/molecule/protein.rs +660 -0
- molex-0.2.1/src/entity/molecule/small_molecule.rs +78 -0
- molex-0.2.1/src/entity/molecule/traits.rs +75 -0
- molex-0.2.1/src/entity/surface/density.rs +191 -0
- molex-0.2.1/src/entity/surface/mod.rs +5 -0
- molex-0.2.1/src/ffi.rs +165 -0
- molex-0.2.1/src/lib.rs +86 -0
- molex-0.2.1/src/ops/codec/assembly.rs +78 -0
- molex-0.2.1/src/ops/codec/bridge.rs +354 -0
- molex-0.2.1/src/ops/codec/deserialize.rs +253 -0
- molex-0.2.1/src/ops/codec/mod.rs +71 -0
- molex-0.2.1/src/ops/codec/serialize.rs +97 -0
- molex-0.2.1/src/ops/codec/tests.rs +607 -0
- molex-0.2.1/src/ops/codec/types.rs +107 -0
- molex-0.2.1/src/ops/mod.rs +12 -0
- molex-0.2.1/src/ops/transform/alignment.rs +458 -0
- molex-0.2.1/src/ops/transform/extract.rs +250 -0
- molex-0.2.1/src/ops/transform/mod.rs +14 -0
- molex-0.2.1/src/python.rs +109 -0
- molex-0.2.1/tests/test_integration.py +51 -0
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+
uses: actions/download-artifact@v4
|
|
78
|
+
with:
|
|
79
|
+
path: dist
|
|
80
|
+
merge-multiple: true
|
|
81
|
+
|
|
82
|
+
- name: Publish to PyPI
|
|
83
|
+
uses: pypa/gh-action-pypi-publish@release/v1
|
|
84
|
+
with:
|
|
85
|
+
packages-dir: dist/
|
|
86
|
+
|
|
87
|
+
github-release:
|
|
88
|
+
needs: [crates-io, pypi]
|
|
89
|
+
runs-on: ubuntu-latest
|
|
90
|
+
steps:
|
|
91
|
+
- uses: actions/checkout@v4
|
|
92
|
+
- name: Create GitHub release
|
|
93
|
+
run: gh release create ${{ github.ref_name }} --generate-notes
|
|
94
|
+
env:
|
|
95
|
+
GH_TOKEN: ${{ github.token }}
|
molex-0.2.1/.gitignore
ADDED
|
@@ -0,0 +1,47 @@
|
|
|
1
|
+
# Rust
|
|
2
|
+
/target/
|
|
3
|
+
Cargo.lock
|
|
4
|
+
|
|
5
|
+
# Python
|
|
6
|
+
__pycache__/
|
|
7
|
+
*.py[cod]
|
|
8
|
+
*$py.class
|
|
9
|
+
*.so
|
|
10
|
+
*.pyd
|
|
11
|
+
.Python
|
|
12
|
+
build/
|
|
13
|
+
develop-eggs/
|
|
14
|
+
dist/
|
|
15
|
+
downloads/
|
|
16
|
+
eggs/
|
|
17
|
+
.eggs/
|
|
18
|
+
lib/
|
|
19
|
+
lib64/
|
|
20
|
+
parts/
|
|
21
|
+
sdist/
|
|
22
|
+
var/
|
|
23
|
+
wheels/
|
|
24
|
+
*.egg-info/
|
|
25
|
+
.installed.cfg
|
|
26
|
+
*.egg
|
|
27
|
+
|
|
28
|
+
# Maturin
|
|
29
|
+
.maturin/
|
|
30
|
+
|
|
31
|
+
# Virtual environments
|
|
32
|
+
.venv/
|
|
33
|
+
venv/
|
|
34
|
+
ENV/
|
|
35
|
+
|
|
36
|
+
# IDE
|
|
37
|
+
.idea/
|
|
38
|
+
.vscode/
|
|
39
|
+
*.swp
|
|
40
|
+
*.swo
|
|
41
|
+
*~
|
|
42
|
+
.DS_Store
|
|
43
|
+
|
|
44
|
+
# Testing
|
|
45
|
+
.pytest_cache/
|
|
46
|
+
.coverage
|
|
47
|
+
htmlcov/
|