Chemicalspace

Latest version: v0.1.1

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0.1.1

Initial Release

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

New Contributors
* gmattedi made their first contribution in https://github.com/gmattedi/chemicalspace/pull/3

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

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