AIMSim v2.2.0

AIMSim Minor Release 2.2.0

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 #268
• Drop k-medioids Clustering by @JacksonBurns in #269

Full Changelog: v2.1.3...v2.2.0

AIMSim v2.1.3

AIMSim Patch Release 2.1.3

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 #267

Full Changelog: v2.1.2...v2.1.3

AIMSim v2.1.2

AIMSim Patch Release 2.1.2

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

What's Changed

• small patches to demo notebook by @JacksonBurns in #263
• Update clustering.py for compatibility with latest sklearn by @JacksonBurns in #265

Full Changelog: v2.1.1...v2.1.2

AIMSim v2.1.1

AIMSim Patch Release 2.1.1

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 #261

Full Changelog: v2.1.0...v2.1.1

AIMSim v2.1.0

AIMSim Minor Release 2.1.0

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 #260

Full Changelog: v2.0.3...v2.1.0

AIMSim v2.0.3

AIMSim Patch Release v2.0.3

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 #253
• add citation file by @JacksonBurns in #254
• add the minhash fingerprint by @JacksonBurns in #255
• Fix PyYaml Cython 3 Incompatibility Issue by @JacksonBurns in #258

Full Changelog: v2.0.2...v2.0.3

AIMSim v2.0.2

Patch Release: AIMSim v2.0.2

This release clarifies in the documentation and README about usage of mordred and fixes an issue where environments which had mordred installed properly would still face issues running (due to an improper function decorator and missing dependency).

What's Changed

• Optional mordred Install Cleanup and Documentation by @JacksonBurns in #252

Full Changelog: v2.0.1...v2.0.2

AIMSim v2.0.1

Major Release - AIMSim v2.0

This release of AIMSim includes significant changes to the distribution and packaging. The requirements for the dependencies have been simplified enormously, which should allow AIMSim to be installed in the same virtual environment as a variety of other dependencies.

We recommend creating a new virtual environment and running pip install aimsim to try out the latest version today!

Direct support for mordred has been changed to optional -- to use it, you must be running Python 3.7 and then use the command pip install aimsim[mordred]. We have had significant issues in the past few weeks as mordred falls further into disrepair, and we may drop support for it in the coming months.

Other minor bug fixes:

• attempting to search for a fingerprint, but not a similarity measure, no longer raises an exception due to a missing configuration parameter.
• windows measure search logfile generation was fixed
• fixed an integer overflow error in the calculation of the pearson-morgan descriptor on windows platforms

Changelog

• fix issue #244 by @himaghna in #250
• Loosen Dependency Requirements for Python Compatibility by Dropping Mordred by @JacksonBurns in #241

Full Changelog: v1.1.2...v2.0.1

AIMSim v1.1.2

This patch specifies an additional constraint on the requirements.txt to prevent use of a buggy update of the external dependency customtkinter.

What's Changed

• do not use latest buggy ctk update by @JacksonBurns in #239

Full Changelog: v1.1.1...v1.1.2

AIMSim v1.1.1

New descriptors have been added, as well as small bug fixes in the user interface:

• 232 pairwise similarity with numeric semtem characterization thermodynamic quantities catalyst and solvent descriptors by @himaghna in #234
• Create test_ToolTip.py by @JacksonBurns in #236

Full Changelog: v1.1.0...v1.1.1