v0.8.6

What's Changed

Documentation

• More example notebooks by @JochenSiegWork in #35 and #50

Maintenance

• Switch to new Morgan FP method in tests (part 2) by @c-w-feldmann in #53
• Update requirements_chemprop.txt to allow for chemprop2.0.4 by @c-w-feldmann in #56
• Make code compatible with numpy 1 and 2 by @c-w-feldmann in #57

Bugs

• Fix error caused by using Memory in Pipeline by @c-w-feldmann in #52

Full Changelog: v0.8.5...v0.8.6

v0.8.5

What's Changed

• Update tests to use FingerprintGenerator by @c-w-feldmann in #46
• remove pandas version fix by @c-w-feldmann in #48
• Block logs for physchem descriptors by @c-w-feldmann in #49

Full Changelog: v0.8.4...v0.8.5

v0.8.4

What's Changed

• 27 extend to more fingerprints by @c-w-feldmann in #29
• 31 add kwargs to chempropneuralfp init by @c-w-feldmann in #32
• fix rdkit and chemprop to last functioning versions by @c-w-feldmann in #39
• Fix: moltochemprop not compatible with chemprop 2.0.3 by @c-w-feldmann in #37
• Enhance github actions trigger by @c-w-feldmann in #30
• .github: add test coverage with threshold by @JochenSiegWork in #40
• Remove upper bound for RDKit by @c-w-feldmann in #42
• requirements_chemprop.txt: fix stable chemprop version by @JochenSiegWork in #43
• utils/mol2concatinated_vector: changes for xai by @JochenSiegWork in #33

Full Changelog: v0.8.3...v0.8.4

v0.8.3

Fixes a bug where the sign for loss functions was not used correctly when using the ignored_value_scorer function.

v0.8.2

This release is compatible with sklearn 1.5

v0.8.1

Full Changelog: v0.8.0...v0.8.1

This release also marks the first compatible version of MolPipeline for the https://github.com/basf/neural-fingerprint-uncertainty project.

Release 0.8.0

First public release of MolPipeline.