molbloom

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

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

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

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

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

• Added buy_similar function to query online database for similar compounds

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

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

• Initial public release and added wheel support

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

Added cython to build dependency

Added instock dataset

Initial public release