Scikit-mol

Latest version: v0.3.1

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0.2.1

New transformer class, AvalonFingerprintTransformer.

0.2.0

**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

0.1.2

Parallel transformations, see [https://github.com/EBjerrum/scikit-mol/blob/main/notebooks/07_parallel_transforms.ipynb](https://github.com/EBjerrum/scikit-mol/blob/main/notebooks/07_parallel_transforms.ipynb) for example and guidelines for use.

0.1.1

Merged the documentation branch to the main, and re-releasing tagged version.

What's Changed
* Documentation by EBjerrum in https://github.com/EBjerrum/scikit-mol/pull/23


**Full Changelog**: https://github.com/EBjerrum/scikit-mol/compare/v0.0.4...v0.1.1

0.1.0

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 https://github.com/EBjerrum/scikit-mol/pull/21
* minor fixes, test script and adding toy data to run test by adrienchaton in https://github.com/EBjerrum/scikit-mol/pull/12
* Integration test by EBjerrum in https://github.com/EBjerrum/scikit-mol/pull/22

New Contributors
* adrienchaton made their first contribution in https://github.com/EBjerrum/scikit-mol/pull/12

**Full Changelog**: https://github.com/EBjerrum/scikit-mol/compare/v0.0.3...v0.1.0

0.0.4

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.

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