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Mol descriptors

Open dr-marsmm opened this issue 2 years ago • 2 comments

Description

Changelog description

Add MolecularDescriptors class with descriptors as attributes for descriptor attribute in AtomicResultProperties

Status

  • [X] Code base linted
  • [X] Ready to go

dr-marsmm avatar Feb 23 '23 14:02 dr-marsmm

Codecov Report

Merging #304 (aa3dce3) into master (292350f) will decrease coverage by 4.72%. The diff coverage is 94.33%.

Additional details and impacted files

codecov[bot] avatar May 17 '23 14:05 codecov[bot]

Are these rdkit-specific?

I'm thinking they're a little too specific for the general molecule class. Have you reconsidered since first opening the PR, or would they still be useful, @dr-marsmm?

loriab avatar Aug 12 '24 19:08 loriab