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v0.3.1

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@Vitruves Vitruves released this 14 Mar 16:17
· 1 commit to main since this release
v0.3.1
32bcb4b

Changed

• Migrated to MorganGenerator API: replaced deprecated GetMorganFingerprintAsBitVect / GetHashedMorganFingerprint with rdFingerprintGenerator.GetMorganGenerator across fingerprints, similarity, diversity, and sascorer modules. Also migrated AtomPair and TopologicalTorsion fingerprints.

• Smart parallelism defaults: global default changed from all cores (-1) to single-threaded (1), avoiding IPC overhead on fast commands. Heavy workloads (descriptors --all, descriptors --category) auto-scale to all cores. Users can always override with -n -1.

• Optimized README: replaced verbose per-command docs with compact help-style reference and benchmark table. Full command docs moved to docs/commands.md.

Removed

• Dead _fgs reference in fragment module (unused GetMorganFingerprint assignment)

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