feat(rules): Expand Default Ruleset with Comprehensive Metal Ions#20
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feat(rules): Expand Default Ruleset with Comprehensive Metal Ions#20
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Pull request overview
This PR expands the default DREIDING ruleset to include typing rules for 13 additional metal ions, enabling out-of-the-box support for common physiological ions (K+, Cl-) and transition metals (Ag, Au, Cu, Pt, etc.) without requiring custom rule files. The changes are well-structured, following established patterns, and properly organized.
Key Changes:
- Added rules for 8 transition metals (Ag, Au, Cd, Co, Cu, Ni, Pd, Pt)
- Added rules for 4 alkali/alkaline earth metals (Li, K, Rb, Cs, Ba, Sr)
- Reorganized all metal rules alphabetically by element symbol for maintainability
- Updated version from 2.1.0 to 2.2.0
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Summary:
Expands the default DREIDING ruleset (
default.rules.toml) to include typing rules for a much broader range of metal ions. This ensures that systems containing common physiological ions (like K+, Cl-) and transition metals (like Ag, Au, Cu, Pt) can be typed out-of-the-box without requiring custom rule files. These new rules act as low-priority fallbacks for isolated or non-hybridized metal atoms.Changes:
Added Rules for Alkali Metals:
Li), Potassium (K), Rubidium (Rb), and Cesium (Cs).Added Rules for Alkaline Earth Metals:
Sr) and Barium (Ba).Added Rules for Transition Metals:
Ag), Gold (Au), Cadmium (Cd), Cobalt (Co), Copper (Cu), Nickel (Ni), Palladium (Pd), and Platinum (Pt).Reorganized Metal Rules: