v0.3.0

[0.3.0] - 2026-01-10

Added

• info: Quick molecule information from SMILES (formula, MW, LogP, TPSA, stereocenters, Lipinski violations, InChI/InChIKey)
• merge: Combine multiple molecule files with optional deduplication and source tracking
• sascorer: Calculate Synthetic Accessibility (SA) Score, Natural Product-likeness (NPC), and QED scores
• rgroup: R-group decomposition around a core SMARTS pattern with labeled attachment points
• rings: Ring system analysis - extract ring systems (fused, spiro, bridged) and analyze frequencies
• align: 3D molecular alignment to a reference structure (MCS-based or Open3DAlign)
• rmsd: RMSD calculations between 3D structures (compare to reference, pairwise matrix, conformer analysis)
• mmp: Matched Molecular Pairs analysis - fragment molecules, find pairs, apply transformations
• protonate: Protonation state enumeration at specified pH with neutralization option
• props: Property column operations - add, rename, drop, keep columns in molecule files

Changed

• Total command count increased from 19 to 29