Chemical Engine Capabilities
- Stereochemistry (Cahn-Ingold-Prelog): Implements full CIP Priority Rules to assign (R) and (S) configurations. Handles recursive comparisons for complex cyclic systems like Adamantane.
- Smart Validation: Real-time Octet Rule validation and Formal Charge calculation. Detects expanded octets for Sulfur/Phosphorus automatically.
- SMILES Generation: Generates canonical isomeric SMILES including chiral tags (@/@@) and directional bonds for database interoperability.
Latest Updates
Current Version 0.1.4 - Enhanced CDXML import and CDXML export with native ChemDraw compatibility, amino acids and nucleic acids structure templates, precise bounding box calculations, and updated citation formats.
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