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CHANGELOG.md

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Change Log

[Planned - Long-term project ideas]

  • Normalization of objectives for better comparability and better splits in solvers
  • Multi-threading support for pre-solving (Snakemake as backbone)
  • Make (more) deterministic (Issue #6)
  • Reports of results with plots and tables a PDF and or HTML
  • Generalization to R-dimensional datasets (see paper)
  • Input from config files
  • Replace GraKel with something "modern" and fully "conda-installable" to make DataSAIL fully conda-installable
  • Include MashMap3
  • Include MASH for amino acid sequences
  • Custom clustering methods (Issue #25)

v1.0.1 (2024-05-08) till v1.0.7 (2024-06-27)

  • Bug fixes in stratification

v1.0.0 (2024-04-04)

  • Stratified splits
  • Extensive checks of available solvers
  • Time and Space limits for all solvers
  • Runtime experiments and experiments on a the Tox21 SR-ARE target
  • Improvement and extension of the documentation
  • Bug fixes

v0.2.2 (2023-12-11)

  • DataSAIL citation
  • Support for MMseqs2 to compute similarity matrices
  • More tests
  • Bugs fixed
  • Added CHANGELOG
  • Switched from string-based paths to pathlib

v0.2.1.beta (2023-11-06)

  • Support for Windows and OSX-ARM (fixing Issue #7)
  • Support for Python 3.12
  • Updated documentation

v0.2.1 (2023-10-26)

  • Renaming of splitting techniques to align with preprint to be I1/C1/I2/C2
  • More tests to better cover the supposed functionality
  • Now supports for Python 3.8 to Python 3.11
  • Experiments on MoleculeNet and LP-PDBBind
  • Bugs fixed

v0.2.0 (2023-09-27)

  • Linear problem formulations
  • Addition of more solvers due to updated problem formulations
  • Bugs fixed

v0.1.0 (2023-09-22)

  • Support for Python 3.7
  • Pandas in the backend
  • Bug fixes

v0.0.X (until 2023-08-15)

Initial development of DataSAIL and frequent bug removal and feature extension. It operated on Linux and OSX only and had quadratic problem specifications.