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v1.2.0

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@philopon philopon released this 05 Jun 18:22

bug fixes

  • avoid sanitization error: Can't kekulize mol in some molecule (#67)
  • fix IndexError in ReferenceMolecule (#64)

new descriptors

new features

  • add global config api (#72, 97548ad, ced4efc)

    calc = Calculator(descriptors, config={"timeout": 10})

    or

    calc = Calculator(descriptors)
    calc.config(timeout=10)
  • add get_descriptors_in_module (5e3f3e7)

  • add timeout option to DetourMatrix (0af9d65, 2848b08)

misc

  • fix 404 on documents (#58, thanks! @orihime-tetsuro)
  • use 1/0 instead of True/False in CLI interface (#54)
  • reduce conda package size
  • use noarch for conda package