recipe matchms

Python library for fuzzy comparison of mass spectrum data and other Python objects.

Homepage:

https://github.com/matchms/matchms

Documentation:

https://matchms.readthedocs.io/en/latest

License:

APACHE / Apache-2.0

Recipe:

/matchms/meta.yaml

Links:

doi: 10.21105/joss.02411, doi: 10.1186/s13321-024-00878-1, biotools: matchms, usegalaxy-eu: matchms_convert, usegalaxy-eu: matchms_filtering, usegalaxy-eu: matchms_fingerprint_similarity, usegalaxy-eu: matchms_formatter, usegalaxy-eu: matchms_metadata_export, usegalaxy-eu: matchms_metadata_match, usegalaxy-eu: matchms_networking, usegalaxy-eu: matchms_similarity, usegalaxy-eu: matchms_spectral_similarity, usegalaxy-eu: matchms_split, usegalaxy-eu: matchms_subsetting, usegalaxy-eu: matchms_metadata_merge, usegalaxy-eu: matchms_add_key, usegalaxy-eu: matchms_remove_key, usegalaxy-eu: matchms_remove_spectra

package matchms

versions:

0.29.0-0,  0.28.2-0,  0.28.1-1,  0.28.1-0,  0.27.0-1,  0.27.0-0,  0.26.4-0,  0.26.3-0,  0.26.2-0, 

0.29.0-0,  0.28.2-0,  0.28.1-1,  0.28.1-0,  0.27.0-1,  0.27.0-0,  0.26.4-0,  0.26.3-0,  0.26.2-0,  0.26.1-0,  0.25.0-0,  0.24.4-0,  0.24.3-0,  0.24.2-0,  0.24.1-0,  0.24.0-1,  0.24.0-0,  0.23.1-0,  0.22.0-0,  0.21.2-0,  0.21.1-1,  0.21.1-0,  0.20.0-0,  0.19.0-0,  0.18.0-0,  0.17.0-0,  0.16.0-0,  0.15.0-0,  0.14.0-0,  0.13.0-0,  0.12.0-0,  0.11.0-0,  0.10.0-0,  0.9.2-0,  0.9.1-1,  0.9.1-0,  0.9.0-0,  0.8.2-0,  0.8.1-1,  0.8.1-0,  0.8.0-0,  0.7.0-0,  0.6.2-0,  0.6.1-0,  0.6.0-0

depends deprecated:

>=1.2.14

depends lxml:

>=4.9.3,<5

depends matplotlib-base:

>=3.7

depends networkx:

>=3.4.2

depends numba:

>=0.60.0

depends numpy:

>=2.0.0

depends pandas:

>=2.2.3

depends pickydict:

>=0.4.0

depends pillow:

!=9.4.0

depends pubchempy:

depends pynndescent:

>=0.5.13

depends pyteomics:

>=4.6

depends python:

>=3.10,<3.13

depends pyyaml:

>=6.0.1

depends rdkit:

>=2024.3.5

depends requests:

>=2.31.0

depends scikit-learn:

depends scipy:

>=1.14.1

depends sparsestack:

>=0.6.0

depends tqdm:

>=4.65.0

requirements:

additional platforms:

Installation

You need a conda-compatible package manager (currently either micromamba, mamba, or conda) and the Bioconda channel already activated (see set-up-channels).

While any of above package managers is fine, it is currently recommended to use either micromamba or mamba (see here for installation instructions). We will show all commands using mamba below, but the arguments are the same for the two others.

Given that you already have a conda environment in which you want to have this package, install with:

   mamba install matchms

and update with::

   mamba update matchms

To create a new environment, run:

mamba create --name myenvname matchms

with myenvname being a reasonable name for the environment (see e.g. the mamba docs for details and further options).

Alternatively, use the docker container:

   docker pull quay.io/biocontainers/matchms:<tag>

(see `matchms/tags`_ for valid values for ``<tag>``)

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