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src/nplinker/metabolomics/gnps
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lines changed Original file line number Diff line number Diff line change 46
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python3 --version
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- name : Upgrade pip and install dependencies
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run : |
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- python3 -m pip install --upgrade pip setuptools
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pip install build pytest wheel pytest-xdist
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- name : Build the package
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run : python -m build
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python3 --version
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- name : Upgrade pip and install dependencies
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run : |
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- python3 -m pip install --upgrade pip setuptools
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pip install build pytest wheel pytest-xdist
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- name : Build the package
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run : python -m build
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@echo " update - update pip, build, twine packages"
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@echo " update-version - update NPLinker version. Usage: make update-version CURRENT_VERSION=0.1.0 NEW_VERSION=0.2.0"
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- clean : clean-build clean-pyc clean-test
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+ clean : clean-build clean-pyc clean-test clean-doc
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clean-build :
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rm -fr build/
@@ -30,6 +30,9 @@ clean-test:
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rm -f .coverage*
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rm -f coverage.xml
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+ clean-doc :
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+ rm -rf site
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+
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build : clean
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python -m build
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ls -l dist
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NPLinker can run BigScape automatically if the ` bigscape ` directory does not exist in the working directory.
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Both version 1 and version 2 of BigScape are supported.
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- See the [ configuration template] [ configuration-template ] for how to set parameters for running BigScape.
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-
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- See the [ default configurations] [ default-configurations ] for the default parameters used in NPLinker.
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+ See the [ configuration template] [ configuration-template ] for how to set parameters for running BigScape.
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- # GNPS data
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+ # GNPS
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NPLinker requires GNPS molecular networking data as input. It currently accepts data from both GNPS1
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(https://gnps.ucsd.edu ) and GNPS2 (https://gnps2.org ) workflows.
Original file line number Diff line number Diff line change @@ -45,7 +45,11 @@ def __init__(
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ValueError: If the given GNPS version is not valid.
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Examples:
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- >>> GNPSDownloader("c22f44b14a3d450eb836d607cb9521bb", "~/downloads")
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+ Download GNPS1 job
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+ >>> GNPSDownloader("c22f44b14a3d450eb836d607cb9521bb", "~/downloads", "1")
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+
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+ Download GNPS2 job
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+ >>> GNPSDownloader("2014f321d72542afb5216c932e0d5079", "~/downloads", "2")
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"""
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if gnps_version == "1" :
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gnps_format = gnps_format_from_gnps1_task_id (task_id )
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