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v0.2.0

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@Vitruves Vitruves released this 06 Jan 20:06
· 4 commits to main since this release
v0.2.0
64f1534

[0.2.0] - 2026-01-06

Added

  • stats: Calculate dataset statistics (MolWt, LogP, TPSA, etc. with min/max/mean/median/stdev)
  • split: Split files into smaller chunks (by number of chunks or chunk size)
  • sample: Randomly sample molecules (by count or fraction, with reservoir sampling for large files)
  • deduplicate: Remove duplicate molecules (by SMILES, InChI, InChIKey, or scaffold)
  • validate: Validate molecular structures (valence, kekulization, stereo, element constraints)

Changed

  • Commands are now displayed in alphabetical order in help output
  • Total command count increased from 14 to 19
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