v0.1.1

Initial Release

What's Changed

• Smart feature caching by @gmattedi in #3
• implement tests for ChemicalSpace by @gmattedi in #4
• allow passing custom featurizer and metric function by @gmattedi in #7
• Uniqueness and Diversity calculation by @gmattedi in #9
• Improve argument passing to factory and classmethods by @gmattedi in #14
• Allow including indices when hashing molecules by @gmattedi in #15
• Move to remote pre-commit hooks by @gmattedi in #16
• Add custom featurizers and metrics in README.md by @gmattedi in #17
• Support Gzipped I/O by @gmattedi in #20
• Add diversity picking by @gmattedi in #21
• Add demo notebooks by @gmattedi in #23
• Return a ChemicalSpace from __getitem__ by @gmattedi in #24
• Add coverage by @gmattedi in #25
• Add sphere exclusion clustering by @gmattedi in #27
• Implement scaffold clustering by @gmattedi in #29
• use explicit union typing by @gmattedi in #32
• Clustering unify interface by @gmattedi in #33
• Improved cluster splits by @gmattedi in #34
• Draw Molecules by @gmattedi in #38
• Improve Test Coverage by @gmattedi in #39
• Packaging by @gmattedi in #40
• add layers to package by @gmattedi in #41

New Contributors

• @gmattedi made their first contribution in #3

Full Changelog: https://github.com/gmattedi/chemicalspace/commits/v0.1.1