feat: implement molecular weight calculation (Mn, monoisotopic, ByTar…#2
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Peariforme merged 1 commit intomasterfrom Feb 25, 2026
Merged
feat: implement molecular weight calculation (Mn, monoisotopic, ByTar…#2Peariforme merged 1 commit intomasterfrom
Peariforme merged 1 commit intomasterfrom
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…getMn, ByExactMass) - average_mass() and monoisotopic_mass() computed from the concrete SMILES via opensmiles node/atom API (heavy atoms + implicit H) - PolymerChain.mn populated automatically at build time - BuildStrategy::ByTargetMn and ByExactMass implemented via linear interpolation on MW(n=1) and MW(n=2) - 18 integration tests covering PE / PP / PS and all build strategies - Criterion benchmarks: average_mass, monoisotopic_mass, by_target_mn - Workspace deps switched from git to crates.io (bigsmiles/opensmiles "0.1") - benchmark.yml updated to run all bench files - README updated with new features and code examples Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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…getMn, ByExactMass)