recipe ms2query

Reliable and fast MS/MS spectral-based analogue search

Homepage:

https://github.com/iomega/ms2query

License:

Apache-2.0

Recipe:

/ms2query/meta.yaml

Links:

doi: https://doi.org/10.1038/s41467-023-37446-4

package ms2query

versions:

1.2.3-0,  1.2.2-0,  1.2.1-0,  1.2.0-0

depends gensim:

>=4.0.0

depends h5py:

>=3.8.0

depends matchms:

>=0.14.0,<=0.17.0

depends matchmsextras:

0.4.1.*

depends matplotlib-base:

depends ms2deepscore:

depends onnxruntime:

depends pandas:

>=1.2.5,<2.0.0

depends pubchempy:

depends python:

>=3.7

depends rdkit:

depends scikit-learn:

depends skl2onnx:

depends spec2vec:

>=0.6.0

depends tensorflow:

<2.9

depends tqdm:

requirements:

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 ms2query

and update with::

   mamba update ms2query

To create a new environment, run:

mamba create --name myenvname ms2query

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/ms2query:<tag>

(see `ms2query/tags`_ for valid values for ``<tag>``)

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