Releases: EBjerrum/scikit-mol
+AvalonFP
v0.2.0
Renaming of modules and classes for consistency
Module and Class renaming for better consistency.
This will break imports in existing scripts, but better now than later.
Fingerprints are now in the fingerprints module rather than in the transformers module
(all are transformers, so this is more descriptive)
Fingerprint consistently spelled out in the class names, e.g. not FP, but Fingerprint
Descriptors in the descriptors module
Smiles2Mol is now in a new module called conversions
Also:
New transformer available: MHFingerprintTransformer
Parallel transformations
Parallel transformations, see https://github.com/EBjerrum/scikit-mol/blob/main/notebooks/07_parallel_transforms.ipynb for example and guidelines for use.
Documentation
Merged the documentation branch to the main, and re-releasing tagged version.
What's Changed
Full Changelog: v0.0.4...v0.1.1
Contributors
Assets 2
Updated documentation notebooks
Updated notebooks and Readme's, as well as various bug fixes.
What's Changed
- Fixed a bug in Standardize script by @son-ha-264 in #21
- minor fixes, test script and adding toy data to run test by @adrienchaton in #12
- Integration test by @EBjerrum in #22
New Contributors
- @adrienchaton made their first contribution in #12
Full Changelog: v0.0.3...v0.1.0
Contributors
Assets 2
Integration testing
Integration testing and minor bug fixes. There is now a test dataset available for basic testing available for pytest via the fixture SLC6A4_subset. The samples are selected to give a higher validation/test performance despite the small size, and are thus artificially inflated and should not be used for regular QSAR work.
bugfixes and tests
More complete coverage of tests and some bugfixes in the transformers
Tested and updated classes
Unittests coverage is now decent, and the dynamics around decs_list is now implemented correctly, so that parameters can be set after instantiation of the object and the desciptor_calculator function list be updates
v0.0.1: Update README.md
First release of the draft code. Not all transformers fully tested.