Metadata-Version: 2.1
Name: matchms-extras
Version: 0.2.1
Summary: Additional functionalities to be used with matchms
Home-page: https://github.com/matchms/matchms_extras
Author: Netherlands eScience Center
Author-email: f.huber@esciencecenter.nl
License: Apache Software License 2.0
Keywords: similarity measures,mass spectrometry,networking,network analysis,library search
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Requires-Python: >=3.7
Requires-Dist: matchms
Requires-Dist: spec2vec
Requires-Dist: python-louvain
Requires-Dist: networkx
Requires-Dist: pandas
Provides-Extra: chemistry
Requires-Dist: rdkit (>=2020.03.1) ; extra == 'chemistry'
Provides-Extra: dev
Requires-Dist: bump2version ; extra == 'dev'
Requires-Dist: isort (<5,>=4.2.5) ; extra == 'dev'
Requires-Dist: prospector[with_pyroma] ; extra == 'dev'
Requires-Dist: pytest ; extra == 'dev'
Requires-Dist: pytest-cov ; extra == 'dev'
Requires-Dist: sphinx (!=3.2.0,!=3.5.0,<4.0.0,>=3.0.0) ; extra == 'dev'
Requires-Dist: sphinx-rtd-theme ; extra == 'dev'
Requires-Dist: sphinxcontrib-apidoc ; extra == 'dev'
Requires-Dist: yapf ; extra == 'dev'

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# matchms_extras

Additional functionalities to be used with [matchms](https://github.com/matchms/matchms).

Usually this is stuff which either in scope and/or in code quality and/or in degree of unit testing does not match the criteria we have for matchms.
For producing the results shown in our [Spec2Vec article, PLoS Computational Biology, 2021](https://doi.org/10.1371/journal.pcbi.1008724) we used code from `matchms_extras 0.1.0`. To fully reproduce those results you can install this via `pip install matchms_extras==0.1.0`. For all other purposes we recommend using the latest release.

## Installation

```
pip install matchms_extras
```

## Citing us
If you use **matchms_extras** for your research, please cite the following references:

Huber F, Ridder L, Verhoeven S, Spaaks JH, Diblen F, Rogers S, van der Hooft JJJ, (2021) "Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships". PLoS Comput Biol 17(2): e1008724. https://doi.org/10.1371/journal.pcbi.1008724

F. Huber, S. Verhoeven, C. Meijer, H. Spreeuw, E. M. Villanueva Castilla, C. Geng, J.J.J. van der Hooft, S. Rogers, A. Belloum, F. Diblen, J.H. Spaaks, (2020). "matchms - processing and similarity evaluation of mass spectrometry data". Journal of Open Source Software, 5(52), 2411, https://doi.org/10.21105/joss.02411

Many extra thanks!



