chemicalspace - v0.1.1

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

- Jupyter Notebook
Published by gmattedi over 1 year ago