Metadata-Version: 2.1
Name: matchmsextras
Version: 0.4.1
Summary: Additional functionalities to be used with matchms
Home-page: https://github.com/matchms/matchmsextras
Author: Netherlands eScience Center
Author-email: f.huber@esciencecenter.nl
License: Apache Software License 2.0
Description: <img src="https://github.com/matchms/matchmsextras/blob/main/images/matchmsextras_logo.png" width="600">
        
        ![GitHub Workflow Status](https://img.shields.io/github/actions/workflow/status/matchms/matchmsextras/CI_build.yml?branch=main)
        ![GitHub](https://img.shields.io/github/license/matchms/matchmsextras)
        [![PyPI](https://img.shields.io/pypi/v/matchmsextras?color=blue)](https://pypi.org/project/matchmsextras/)
        
        # matchmsextras
        
        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 `matchmsextras 0.1.0`. To fully reproduce those results you can install this via `pip install matchmsextras==0.1.0`. For all other purposes we recommend using the latest release.
        
        ## Installation
        
        ```
        pip install matchmsextras
        ```
        
        ## Citing us
        If you use **matchmsextras** 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!
        
        ## Tutorial on matchms and Spec2Vec
        Possibly the easiest way to learn how to run matchmsextras is to follow our tutorial on `matchms`.
        
        + [Part I - Import and process MS/MS data using matchms](https://blog.esciencecenter.nl/build-your-own-mass-spectrometry-analysis-pipeline-in-python-using-matchms-part-i-d96c718c68ee)
        + [Part II - Compute spectral similarity using Spec2Vec](https://blog.esciencecenter.nl/build-a-mass-spectrometry-analysis-pipeline-in-python-using-matchms-part-ii-spec2vec-8aa639571018)
        + [Part III - Create molecular networks from Spec2Vec similarities](https://blog.esciencecenter.nl/build-a-mass-spectrometry-analysis-pipeline-in-python-using-matchms-part-iii-molecular-91891248ee34)
        
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
Provides-Extra: dev
Provides-Extra: chemistry
