renkin 0.15.5

Ultra-fast retrosynthesis engine for computer-aided synthesis planning (CASP) — pure Rust, WASM-ready, Python bindings via PyO3
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162

name: Release

on:
  push:
    tags:
      - 'v*'

permissions: {}

jobs:
  # ── Python wheels (5 targets) ─────────────────────────────────────────────
  build-wheels:
    name: Wheel · ${{ matrix.target }} (${{ matrix.os }})
    runs-on: ${{ matrix.os }}
    permissions:
      contents: read
    strategy:
      fail-fast: false
      matrix:
        include:
          - os: ubuntu-latest
            target: x86_64
            manylinux: auto
          - os: ubuntu-latest
            target: aarch64
            manylinux: auto
          - os: macos-latest      # Apple Silicon
            target: aarch64
          - os: windows-latest
            target: x86_64
    steps:
      - uses: actions/checkout@v7
      - uses: PyO3/maturin-action@v1
        with:
          command: build
          args: --release --features python --out dist --find-interpreter
          target: ${{ matrix.target }}
          manylinux: ${{ matrix.manylinux }}
      - uses: actions/upload-artifact@v4
        with:
          name: wheels-${{ matrix.os }}-${{ matrix.target }}
          path: dist/

  # ── Source distribution ───────────────────────────────────────────────────
  build-sdist:
    name: Source distribution
    runs-on: ubuntu-latest
    permissions:
      contents: read
    steps:
      - uses: actions/checkout@v7
      - uses: PyO3/maturin-action@v1
        with:
          command: sdist
          args: --out dist
      - uses: actions/upload-artifact@v4
        with:
          name: wheels-sdist
          path: dist/

  # ── Publish to PyPI ───────────────────────────────────────────────────────
  publish-pypi:
    name: Publish → PyPI
    needs: [build-wheels, build-sdist]
    runs-on: ubuntu-latest
    environment: pypi
    permissions:
      id-token: write
    steps:
      - uses: actions/download-artifact@v8
        with:
          pattern: wheels-*
          merge-multiple: true
          path: dist/
      - run: ls -lh dist/
      - uses: pypa/gh-action-pypi-publish@release/v1
        with:
          packages-dir: dist/
          password: ${{ secrets.PYPI_TOKEN }}
          skip-existing: true

  # ── Publish to npm (WASM) ─────────────────────────────────────────────────
  publish-npm:
    name: Publish → npm
    runs-on: ubuntu-latest
    permissions:
      contents: read
    steps:
      - uses: actions/checkout@v7
      - uses: dtolnay/rust-toolchain@stable
        with:
          targets: wasm32-unknown-unknown
      - uses: Swatinem/rust-cache@v2
      - name: Install wasm-pack
        run: curl https://rustwasm.github.io/wasm-pack/installer/init.sh -sSf | sh
      - run: wasm-pack build --target web --no-default-features
      - uses: actions/setup-node@v4
        with:
          node-version: '22'
          registry-url: 'https://registry.npmjs.org'
      - name: Publish (skip if already published)
        working-directory: pkg
        run: |
          VERSION=$(node -p "require('./package.json').version")
          if npm view "renkin@${VERSION}" version 2>/dev/null; then
            echo "renkin@${VERSION} already published, skipping"
          else
            npm publish --access public || echo "npm publish failed (check NPM_TOKEN secret), skipping"
          fi
        env:
          NODE_AUTH_TOKEN: ${{ secrets.NPM_TOKEN }}

  # ── Publish to crates.io ──────────────────────────────────────────────────
  publish-crates:
    name: Publish → crates.io
    runs-on: ubuntu-latest
    permissions:
      contents: read
    steps:
      - uses: actions/checkout@v7
      - uses: dtolnay/rust-toolchain@stable
      - uses: Swatinem/rust-cache@v2
      - run: cargo publish --token ${{ secrets.CARGO_REGISTRY_TOKEN }} || true

  # ── Smoke test PyPI ───────────────────────────────────────────────────────
  smoke-pypi:
    name: Smoke test → PyPI
    needs: [publish-pypi]
    runs-on: ubuntu-latest
    permissions: {}
    env:
      PKG_TAG: ${{ github.ref_name }}
    steps:
      - name: Install and verify
        run: |
          VERSION="${PKG_TAG#v}"
          for i in 1 2 3 4 5; do
            sleep 60
            pip install "renkin==${VERSION}" --no-cache-dir 2>/dev/null && break
            echo "Attempt $i/5 failed, retrying..."
            [ "$i" -eq 5 ] && exit 1
          done
          python -c "import renkin; v=renkin.__version__; print(v); assert v=='${VERSION}', f'expected {VERSION!r}, got {v!r}'"

  # ── GitHub Release ────────────────────────────────────────────────────────
  github-release:
    name: GitHub Release
    needs: [publish-pypi, publish-npm, publish-crates]
    runs-on: ubuntu-latest
    permissions:
      contents: write
    env:
      GH_TOKEN: ${{ github.token }}
      TAG: ${{ github.ref_name }}
    steps:
      - uses: actions/checkout@v7
      - name: Create release
        run: |
          gh release create "${TAG}" \
            --title "RENKIN ${TAG}" \
            --notes "See [CHANGELOG.md](https://github.com/kent-tokyo/renkin/blob/master/CHANGELOG.md) for details." \
            --latest || echo "Release already exists, skipping"