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@julianpollmann julianpollmann commented Jan 21, 2026

  • Generates RDKit Mols in parallel
  • computes scikitlearn-fingerprints fingerprints in parallel
  • Fixes invalid SMILES processing in sklearn fingerprints

config: FingerprintConfig = FingerprintConfig(),
*,
show_progress: bool = False,
n_jobs: int = 8,
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probably better to use -1 instead of a magic number here?

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-1 leads to massive (memory) overhead on windows, resulting in lower performance.

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Nice additions @julianpollmann ! Thanks.

@florian-huber florian-huber merged commit 3b3ce6f into main Jan 24, 2026
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@florian-huber florian-huber deleted the parallel-mol-generation branch January 24, 2026 22:05
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3 participants