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Published November 28, 2022 | Version 0.8.5
Software Open

datamol-org/datamol: 0.8.5

  • 1. Valence
  • 2. Valence Discovery
  • 3. @valence-discovery | @valence-platform
  • 4. SDS Data Science Group @dsgiitr
  • 5. @deepsourcelabs

Description

Added:

  • Support for max_num_mols in dm.read_sdf(). Useful when files are large and debugging code.
  • Support for returning the invalid molecules in dm.read_sdf. Useful when we need to know which one failed.
  • Support for more compression formats when reading SDF files using fssep.open(..., compression="infer").
  • Add CODEOWNERS file.
  • Add dm.descriptors.n_spiro_atoms and dm.descriptors.n_stereo_centers_unspecified.

Changed:

  • Overload output types for dm.read_sdf and dm.data.*.
  • Reduce tests duration (especially in CI).

Authors:

  • DomInvivo
  • Hadrien Mary

Files

datamol-org/datamol-0.8.5.zip

Files (3.7 MB)

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Additional details

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