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Published March 11, 2022 | Version 0.7.0
Software Open

datamol-org/datamol: 0.7.0

Creators

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

Description

Added:

  • Add dm.conformers.keep_conformers in order to only keep one or multiple conformers from a molecules.

Changed:

  • Change the conformer generation arguments to use useRandomCoords=True by default.
  • Start using explicit Optional instead of implicit Optional for typing.
  • Start using relative imports instead of absolute ones.
  • When conformers are not minimized, sort them by energy (can be turned to False).

Removed:

  • Remove fallback_to_random_coords argument from generate_conformers.

Authors:

  • Hadrien Mary

Files

datamol-org/datamol-0.7.0.zip

Files (1.1 MB)

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Additional details

Related works

Is supplement to
https://github.com/datamol-org/datamol/tree/0.7.0 (URL)