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Published September 22, 2021 | Version 0.4.9
Software Open

datamol-org/datamol: 0.4.9

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

Description

Added:

  • to_smarts for exporting molecule objects as SMARTS
  • from_smarts for reading molecule from SMARTS string

Changed:

  • Allow exporting smiles in kekule representaiton
  • to_smarts is properly renamed into smiles_as_smarts

Authors:

  • Emmanuel Noutahi

Files

datamol-org/datamol-0.4.9.zip

Files (1.1 MB)

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Additional details

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