What's Changed
- restart from last batch by @felipeZ in #34
- Dev by @felipeZ in #36
- allow the user to change the batch size by @felipeZ in #37
- run molecular filters in parallel #38 by @felipeZ in #39
- Solve issue reading billions of molecules by @felipeZ in #40
- removed unused print statement by @felipeZ in #42
- implement a filter for maximum number of functional groups by @felipeZ in #44
- add more functional groups to the single functional group filter by @felipeZ in #45
- Create single functional group filter by @felipeZ in #46
- replace set by frozenset by @felipeZ in #47
- add support for python 3.9 by @felipeZ in #48
- update documentation by @felipeZ in #49
- minor syntax fixes by @felipeZ in #50
- Drug-likeness new feature by @felipeZ in #52
- Run drug likeness only if requested by @felipeZ in #53
- Skip bond calculation as a feature by @felipeZ in #55
- Catch errors calling RDKit to compute drug-likeness properties by @felipeZ in #56
- skip smile if it doesn't have an inverse mol2smile representation by @felipeZ in #57
- reintroduce distance to the molecule featurizer by @felipeZ in #58
- Reset the molecular index when computing the druglikeness by @felipeZ in #60
- Create interface to cosmo-rs by @felipeZ in #61
- run fast sigma using a single Core by @felipeZ in #62
- remove atomic and bond features by @felipeZ in #64
- REL: Prepare for a flamingo release on pypi by @BvB93 in #65
Full Changelog: v0.2.1...0.3.0
Contributors
felipeZ and BvB93