add optional xyzgraph depdency for better bond orders#103
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add optional xyzgraph depdency for better bond orders#103
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Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
- Use Literal["auto", "rdkit", "xyzgraph"] for engine parameter - Move connectivity check before engine dispatch (connectivity always takes precedence) - Add engine, charge, and **engine_kwargs to ase2rdkit (forwarded to ase2networkx) - engine="auto" defaults to rdkit behavior for backward compatibility Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
- Fix ase2networkx docstring to accurately describe engine="auto" behavior - Add xyzgraph to connectivity determination notes - Add ase2rdkit xyzgraph engine tests (water, ethanol, formaldehyde, charge) - Add ImportError test for missing xyzgraph - Add auto-engine fallback test - Add connectivity-takes-precedence test Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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