Aimsim

A new pypi-only, developer-friendly version of `aimsim` called `aimsim_core` has been released, which follows the same version numbers as `aimsim` but does not include the visualization capabilities. This makes it easier to re-use the core functions for distance metrics and featurization.

This minor release also removes support for clustering via kmedoids because the underlying package that supports it has been abandoned and is no longer compatible with Python 3.12

What's Changed
* Build a minimal dependency, core-only package by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/268
* Drop k-medioids Clustering by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/269


**Full Changelog**: https://github.com/VlachosGroup/AIMSim/compare/v2.1.3...v2.2.0

This patch release fixes a small bug in dataset visualization (missing import).

What's Changed
* Fix Missing import of `warnings` Inside `visualize_dataset.py` by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/267


**Full Changelog**: https://github.com/VlachosGroup/AIMSim/compare/v2.1.2...v2.1.3

This patch release fixes compatibility with the latest versions of `sklearn`.

What's Changed
* small patches to demo notebook by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/263
* Update clustering.py for compatibility with latest sklearn by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/265


**Full Changelog**: https://github.com/VlachosGroup/AIMSim/compare/v2.1.1...v2.1.2

This patch release adds support for Python 3.12!

What's Changed
* Update requirements.txt to avoid pyyaml 3.12 incompatible versions by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/261


**Full Changelog**: https://github.com/VlachosGroup/AIMSim/compare/v2.1.0...v2.1.1

This minor release of AIMSim adds a number of small patches and a new feature:
- fixed packaging for compatibility with `conda`, and now a `conda` package
- added `mordredcommunity` to support the `mordred` set of descriptors
- refactored `SimilarityMeasure` to eliminate code duplication
- __new feature__: ramirandaq's `MultipleComparisons` Extended Similarity Indices are now supported in AIMSim through the GUI and the configuraiton file. Calculate them with `get_extended_similarity_indices` in the `tasks` list.

Changelog
* `AIMSim` v2.1.0 by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/260


**Full Changelog**: https://github.com/VlachosGroup/AIMSim/compare/v2.0.3...v2.1.0

This release contains a few small patches, including decreasing the default amount of output when using the `verbose=1` option, adding a citation file, adding the MinHash fingerprint, and fixing an issue with Cython 3/PyYaml compatibility.

What's Changed
* Molecule set verbose fix by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/253
* add citation file by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/254
* add the minhash fingerprint by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/255
* Fix PyYaml Cython 3 Incompatibility Issue by JacksonBurns in https://github.com/VlachosGroup/AIMSim/pull/258


**Full Changelog**: https://github.com/VlachosGroup/AIMSim/compare/v2.0.2...v2.0.3