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Molfeat Changelogs

Only changelogs previous to 0.8.10. See the GitHub releases for new changelogs.

v0.8.9

Added:

  • Support for new featurizers (GPT2-Zinc480M-87M and Roberta-Zinc480M-102M)
  • ETL scripts/notebooks for transparency

Fixed:

  • Nav Bar with Tabs
  • Typos in docs

Authors:

  • Cas Wognum
  • Emmanuel Noutahi

v0.8.8

Added:

  • A model named Molt5
  • Existing plugins to a the plugin.yml file
  • Documents missing featurizers

Changed:

  • Different docs style, with Tabs on the top for Overview, Usage, Tutorials, API, Contribute, License
  • Small updates in docs

Fixed:

  • Fix #43: Pretrained models should now work better with batch_transform, allowing efficient parallelization, while retaining all cached features.

Authors:

  • DomInvivo
  • dessygil
  • maclandrol

v0.8.7

Added:

  • Support for ignore_padding in Graphormer
  • More flexibility overall for graphormer embeddings

Changed:

  • Phased out rdchem.Mol, rdchem.Atom and rdkit.Bond in favor of datamol versions
  • Fully automated release process.

Fixed:

  • Random logging in cache coming from testing if an input is a molecule
  • Some small typos in doc strings
  • Naming of JTVAE models
  • Fix issue #37 by making WeaveFeaturizer faster
  • Usage card for rdkit and fingerprints/descriptors featurizers

Authors:

  • Hadrien Mary
  • maclandrol
  • rbyrne-momatx

v0.8.6

Added:

  • Support for batch transformation in MoleculeTransformer for calculators that implements batch_compute

Changed:

  • Pull request template for better directive.

Authors:

  • maclandrol

v0.8.5

Authors:

v0.8.4

Added:

  • Add Google Analytics support.

Removed:

  • Remove support for the np.float128 dtype (issue #26)

Fixed:

  • Color bug of the search input bar

Authors:

  • Cas Wognum
  • Honore Hounwanou
  • maclandrol

v0.8.3

Added:

  • More documentation and tutorials
  • pip dependencies and optional dependencies in pyproject.toml
  • Github issue templates

Changed:

  • Updated all occurrences of old molfeat links with new ones.
  • Documentation and readme

Removed:

  • duplicated CODEOWNER file

Fixed:

  • Bug in serialization of transformers with a serializable calculator
  • Minor typos and function definition
  • Links in pyprojects

Authors:

  • Cas Wognum
  • Hadrien Mary
  • Honore Hounwanou
  • Saurav Maheshkar
  • Therence
  • maclandrol

v0.8.1

Added:

  • Extended the simple benchmark in the docs to also include a search benchmark, based on the RDKit benchmarking platform
  • Added missing API documentation for molfeat.plugins and molfeat.store.

Changed:

  • Changed the styling of the docs to match the new datamol.io styling.

Authors:

  • Cas Wognum
  • Hadrien Mary
  • Therence

v0.8.0

Authors:

  • Hadrien Mary