Rust conversion

.benchmarks/Darwin-CPython-3.12-64bit/0001_latest.json

@@ -0,0 +1,78 @@
+{
+    "machine_info": {
+        "node": "Georges-Mini",
+        "processor": "arm",
+        "machine": "arm64",
+        "python_compiler": "Clang 18.1.8 ",
+        "python_implementation": "CPython",
+        "python_implementation_version": "3.12.10",
+        "python_version": "3.12.10",
+        "python_build": [
+            "main",
+            "Apr 10 2025 22:19:24"
+        ],
+        "release": "25.4.0",
+        "system": "Darwin",
+        "cpu": {
+            "python_version": "3.12.10.final.0 (64 bit)",
+            "cpuinfo_version": [
+                9,
+                0,
+                0
+            ],
+            "cpuinfo_version_string": "9.0.0",
+            "arch": "ARM_8",
+            "bits": 64,
+            "count": 10,
+            "arch_string_raw": "arm64",
+            "brand_raw": "Apple M4"
+        }
+    },
+    "commit_info": {
+        "id": "878eec2b40e5bb093bd8d1e091a728b8a8b25aea",
+        "time": "2026-05-20T14:05:03-04:00",
+        "author_time": "2026-05-20T14:05:03-04:00",
+        "dirty": true,
+        "project": "chempy",
+        "branch": "master"
+    },
+    "benchmarks": [
+        {
+            "group": "molecule",
+            "name": "test_bench_molecule_from_smiles_benzene",
+            "fullname": "unittest/benchmarksTest.py::test_bench_molecule_from_smiles_benzene",
+            "params": null,
+            "param": null,
+            "extra_info": {},
+            "options": {
+                "disable_gc": false,
+                "timer": "perf_counter",
+                "min_rounds": 5,
+                "max_time": 1.0,
+                "min_time": 5e-06,
+                "warmup": false
+            },
+            "stats": {
+                "min": 0.0003945000935345888,
+                "max": 0.00044408394023776054,
+                "mean": 0.00041614188812673093,
+                "stddev": 2.196570902992079e-05,
+                "rounds": 5,
+                "median": 0.00040483311749994755,
+                "iqr": 3.705290146172047e-05,
+                "q1": 0.00040028116200119257,
+                "q3": 0.00043733406346291304,
+                "iqr_outliers": 0,
+                "stddev_outliers": 1,
+                "outliers": "1;0",
+                "ld15iqr": 0.0003945000935345888,
+                "hd15iqr": 0.00044408394023776054,
+                "ops": 2403.0265362170467,
+                "total": 0.0020807094406336546,
+                "iterations": 1
+            }
+        }
+    ],
+    "datetime": "2026-05-20T18:07:09.210269+00:00",
+    "version": "5.2.3"
+}

.editorconfig

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+# EditorConfig helps maintain consistent coding styles
+
+root = true
+
+[*]
+charset = utf-8
+end_of_line = lf
+insert_final_newline = true
+trim_trailing_whitespace = true
+
+[*.py]
+indent_style = space
+indent_size = 4
+max_line_length = 100
+
+[*.{yml,yaml,toml,json}]
+indent_style = space
+indent_size = 2
+
+[Makefile]
+indent_style = tab

.gitattributes

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+# Automatically normalize line endings to LF across all platforms
+* text=auto
+
+# Python files
+*.py text eol=lf charset=utf-8
+
+# YAML/Config files
+*.yml text eol=lf
+*.yaml text eol=lf
+*.toml text eol=lf
+*.cfg text eol=lf
+*.ini text eol=lf
+*.json text eol=lf
+
+# Documentation
+*.md text eol=lf
+*.rst text eol=lf
+*.txt text eol=lf
+
+# Shell scripts
+*.sh text eol=lf
+*.bash text eol=lf
+
+# Binary files
+*.so binary
+*.pyc binary
+*.pyd binary
+*.o binary
+*.a binary
+
+# Don't merge conflict in these files
+CHANGELOG.md merge=union

.github/CODE_OF_CONDUCT.md

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+# Code of Conduct
+
+## Our Pledge
+
+We are committed to providing a welcoming and inspiring community for all. We pledge that everyone participating in the ChemPy project and its community will be treated with respect and dignity, free from discrimination and harassment.
+
+## Expected Behavior
+
+- Use welcoming and inclusive language
+- Be respectful of differing opinions and experiences
+- Accept constructive criticism gracefully
+- Focus on what is best for the community
+- Show empathy towards other community members
+
+## Unacceptable Behavior
+
+The following behavior is considered harassment and is unacceptable:
+
+- Offensive comments related to gender, gender identity and expression, sexual orientation, disability, mental illness, neuro(a)typicality, physical appearance, body size, age, race, or religion
+- Unwelcome comments regarding a person's choices and practices
+- Deliberate misgendering or use of 'dead' or rejected names
+- Gratuitous or off-topic sexual images or behaviour
+- Physical contact and simulated physical contact (e.g. textual descriptions like "*hug*") without consent
+- Threats of violence
+- Incitement of violence towards any individual
+- Deliberate intimidation
+- Stalking or following
+- Harassing photography or recording
+- Sustained disruption of community spaces
+- Unwelcome sexual attention
+- Patterns of inappropriate social contact
+- Continued one-on-one communication after requests to cease
+
+## Consequences
+
+Unacceptable behavior will not be tolerated. Anyone asked to stop unacceptable behavior is expected to comply immediately. If a community member engages in unacceptable behavior, the community organizers may take any action they deem appropriate.
+
+## Reporting
+
+If someone is harassing you or engaging in unacceptable behavior, please contact the project maintainers. All complaints will be reviewed and investigated.
+
+## Attribution
+
+This Code of Conduct is adapted from the [Contributor Covenant](https://www.contributor-covenant.org/).

.github/FUNDING.yml

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+funding:
+  - github: elkins
+  - patreon: chempy
+  - ko_fi: chempy_dev

.github/ISSUE_TEMPLATE/bug_report.md

@@ -0,0 +1,41 @@
+---
+name: Bug Report
+about: Report a bug or issue
+title: '[BUG] '
+labels: 'bug'
+assignees: ''
+
+---
+
+## Description
+A clear and concise description of what the bug is.
+
+## Reproduction Steps
+Steps to reproduce the behavior:
+1. ...
+2. ...
+
+## Expected Behavior
+What you expected to happen.
+
+## Actual Behavior
+What actually happened.
+
+## Environment
+- Python version:
+- ChemPy version:
+- OS: [e.g., macOS 12.5, Ubuntu 22.04, Windows 11]
+- Installation method: [e.g., pip, conda, from source]
+
+## Error/Traceback
+```python
+# Paste the full error traceback here if applicable
+```
+
+## Minimal Example
+```python
+# A minimal code example that reproduces the issue
+```
+
+## Additional Context
+Add any other context about the problem here.

.github/ISSUE_TEMPLATE/feature_request.md

@@ -0,0 +1,23 @@
+---
+name: Feature Request
+about: Suggest an idea for ChemPy
+title: '[FEATURE] '
+labels: 'enhancement'
+assignees: ''
+
+---
+
+## Is your feature request related to a problem?
+A clear and concise description of what the problem is.
+
+## Proposed Solution
+Describe the solution you'd like to see implemented.
+
+## Alternative Solutions
+Any alternative solutions or features you've considered.
+
+## Use Case
+Explain the use case and why this feature would be useful.
+
+## Additional Context
+Add any other context, links, or examples here.

.github/pull_request_template.md

@@ -0,0 +1,46 @@
+## Description
+Please include a summary of the changes and related issues. Include motivation and context.
+
+Fixes #(issue number)
+
+## Type of Change
+- [ ] Bug fix (non-breaking change which fixes an issue)
+- [ ] New feature (non-breaking change which adds functionality)
+- [ ] Breaking change (fix or feature that would cause existing functionality to change)
+- [ ] Documentation update
+- [ ] Performance improvement
+- [ ] Code refactoring
+
+## Changes Made
+- Change 1
+- Change 2
+- ...
+
+## Testing
+Describe the tests you ran and how to reproduce them.
+
+```bash
+# Example test commands
+```
+
+- [ ] All tests pass locally
+- [ ] Added new tests for new functionality
+- [ ] Updated documentation
+
+## Checklist
+- [ ] Code follows project style guidelines (`black`, `isort`)
+- [ ] Self-review completed
+- [ ] Comments added for complex logic
+- [ ] Documentation updated
+- [ ] No new warnings generated
+- [ ] Tests updated or added
+- [ ] Type hints added where applicable
+
+## Performance Impact
+Describe any performance implications of this change.
+
+## Screenshots/Examples (if applicable)
+Add screenshots or code examples demonstrating the change.
+
+## Additional Context
+Add any other context about the PR here.

.github/workflows/ci.yml

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+name: CI
+
+on:
+  push:
+    branches: [ master, rust-conversion ]
+  pull_request:
+    branches: [ master, rust-conversion ]
+
+permissions:
+  contents: read
+
+jobs:
+  test:
+    name: Test and Lint
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+
+      - name: Install Rust
+        uses: dtolnay/rust-toolchain@stable
+        with:
+          components: rustfmt, clippy
+
+      - name: Check formatting
+        run: cargo fmt -- --check
+
+      - name: Run clippy
+        run: cargo clippy -- -D warnings
+
+      - name: Run tests
+        run: cargo test