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Recent Releases of molbloom

molbloom - v2.3.5

What's Changed

  • Added typing file by @whitead in https://github.com/whitead/molbloom/pull/32
  • Check the path exists better by @whitead in https://github.com/whitead/molbloom/pull/33
  • Made tests stricter by @whitead in https://github.com/whitead/molbloom/pull/35
  • Reduced printing on load by @whitead in https://github.com/whitead/molbloom/pull/34

Full Changelog: https://github.com/whitead/molbloom/compare/v2.3.4...v2.3.5

- Python
Published by whitead 7 months ago

molbloom - v2.3.4

What's Changed

  • Nested catalogs by @whitead in https://github.com/whitead/molbloom/pull/28

Full Changelog: https://github.com/whitead/molbloom/compare/v2.3.3...v2.3.4

- Python
Published by whitead 11 months ago

molbloom - v2.3.3

What's Changed

  • Updated links and Zinc20/SureChembl by @whitead in https://github.com/whitead/molbloom/pull/27

Full Changelog: https://github.com/whitead/molbloom/compare/v2.3.2...v2.3.3

- Python
Published by whitead 11 months ago

molbloom - v2.3.2

What's Changed

  • Actually fixed ZINC so it works @whitead in https://github.com/whitead/molbloom/pull/26

Full Changelog: https://github.com/whitead/molbloom/compare/v2.3.1...v2.3.2

- Python
Published by whitead 11 months ago

molbloom - v2.3.1

What's Changed

  • Added more gases by @whitead in https://github.com/whitead/molbloom/pull/25

Full Changelog: https://github.com/whitead/molbloom/compare/v3.3.0...v2.3.1

- Python
Published by whitead 12 months ago

molbloom - v2.3.0

What's Changed

  • Update README.md Citation by @Jgmedina95 in https://github.com/whitead/molbloom/pull/21
  • Updated build for python 3.13 by @whitead in https://github.com/whitead/molbloom/pull/22
  • Fixing artifact upload clashes by @whitead in https://github.com/whitead/molbloom/pull/23
  • First check for simple reagents, before going to catalog by @whitead in https://github.com/whitead/molbloom/pull/24

Full Changelog: https://github.com/whitead/molbloom/compare/v2.2.1...v3.3.0

- Python
Published by whitead 12 months ago

molbloom - v2.2.1

What's Changed

  • Update MANIFEST.in by @hmacdope in https://github.com/whitead/molbloom/pull/19

Full Changelog: https://github.com/whitead/molbloom/compare/v2.2.0...v2.2.1

- Python
Published by whitead almost 2 years ago

molbloom - v2.2.0

What's Changed

  • Fixing make command warnings by @Jgmedina95 in https://github.com/whitead/molbloom/pull/12
  • Get Windows build to work by @whitead in https://github.com/whitead/molbloom/pull/14
  • Removed garbage files by @whitead in https://github.com/whitead/molbloom/pull/15
  • Fix int->uint64_t casting by @hmacdope in https://github.com/whitead/molbloom/pull/17

New Contributors

  • @hmacdope made their first contribution in https://github.com/whitead/molbloom/pull/17

Full Changelog: https://github.com/whitead/molbloom/compare/v2.1.1...v2.2.0

- Python
Published by whitead almost 2 years ago

molbloom - v2.1.1

What's Changed

  • Bug fix in allocation memory for non-multiple of 8 sizes by @Jgmedina95 in https://github.com/whitead/molbloom/pull/11

New Contributors

  • @Jgmedina95 made their first contribution in https://github.com/whitead/molbloom/pull/11

Full Changelog: https://github.com/whitead/molbloom/compare/v2.1.0...v2.1.1

- Python
Published by whitead over 2 years ago

molbloom - v2.1.0

Added surechembl database to check for novelty of compounds. Low FPR of 0.000025

- Python
Published by whitead almost 3 years ago

molbloom - v2.0.0

Added

  • Docstrings for custom filter building
  • Referred to Small World unofficial API in README
  • Citation

Removed

  • Removed buy_similar, since it duplicates Small World API fun

- Python
Published by whitead about 3 years ago

molbloom - v1.0.0

  • Added buy_similar function to query online database for similar compounds

- Python
Published by whitead over 3 years ago

molbloom - v0.3.0

  • Reduced package size
  • Improved managing of filters
  • Added zinc mini filter

- Python
Published by whitead over 3 years ago

molbloom - v0.2.0

  • Added custom filters + docs
  • Added canon function for ease of canonicalization

- Python
Published by whitead over 3 years ago

molbloom - v0.1.5

  • Initial public release and added wheel support

- Python
Published by whitead over 3 years ago

molbloom - v0.1.2

Changing to source dist, to avoid wheel binary incompatibilities we're seeing

- Python
Published by whitead over 3 years ago

molbloom - v0.1.0

Added cython to build dependency

- Python
Published by whitead over 3 years ago

molbloom - v0.0.2

Added instock dataset

- Python
Published by whitead over 3 years ago

molbloom - v0.0.1

Initial public release

- Python
Published by whitead over 3 years ago