v0.1.0

[0.1.0] - 2026-01-06

Added

• Initial release with 14 command categories
• descriptors: Compute molecular descriptors (200+ available)
• fingerprints: Generate molecular fingerprints (morgan, maccs, rdkit, atompair, torsion, pattern)
• filter: Filter molecules by substructure, properties, drug-likeness (Lipinski/Veber/Ghose), PAINS
• convert: Convert between molecular file formats (CSV, TSV, SMI, SDF, Parquet)
• standardize: Standardize and canonicalize molecules
• similarity: Similarity search, matrix computation, and clustering
• conformers: Generate and optimize 3D conformers
• reactions: SMIRKS transformations and reaction enumeration
• scaffold: Murcko scaffold extraction and decomposition
• enumerate: Stereoisomer and tautomer enumeration
• fragment: BRICS/RECAP fragmentation and functional group analysis
• diversity: MaxMin diversity picking and diversity analysis
• mcs: Maximum Common Substructure finding
• depict: SVG/PNG molecular depictions (single, batch, grid)

Features

• Multi-core parallel processing via ProcessPoolExecutor
• Ninja-style progress display with speed and ETA
• Support for multiple I/O formats (CSV, TSV, SMI, SDF, Parquet)
• Automatic format detection from file extensions
• Lazy imports for fast CLI startup (~0.08s)
• Comprehensive test suite (182 tests)