Mercurial > repos > recetox > spec2vec_similarity
diff macros.xml @ 0:721a4e666191 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/spec2vec commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
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date | Tue, 27 Jun 2023 14:30:10 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Tue Jun 27 14:30:10 2023 +0000 @@ -0,0 +1,78 @@ +<macros> + <token name="@TOOL_VERSION@">0.8.0</token> + + <xml name="creator"> + <creator> + <person + givenName="Maksym" + familyName="Skoryk" + url="https://github.com/maximskorik" + identifier="0000-0003-2056-8018" /> + <person + givenName="Helge" + familyName="Hecht" + url="https://github.com/hechth" + identifier="0000-0001-6744-996X" /> + <organization + url="https://www.recetox.muni.cz/" + email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" + name="RECETOX MUNI" /> + </creator> + </xml> + + <xml name="edam"> + <xrefs> + <xref type="bio.tools">spec2vec</xref> + </xrefs> + </xml> + + <xml name="input_param"> + <conditional name="scores"> + <param name="use_scores" label="Use Scores Object" type="boolean" truevalue="TRUE" falsevalue="FALSE" + checked="false"/> + <when value="TRUE"> + <param label="Scores object" name="scores_in" type="data" format="json" + help="Scores objects calculated previously using one of the matchms similarity tools." /> + </when> + <when value="FALSE"> + <param label="Queries spectra" name="queries" type="data" format="msp,mgf" + help="Query mass spectra to match against references."/> + <param label="Reference spectra" name="references" type="data" format="msp,mgf" + help="Reference mass spectra to match against as library."/> + </when> + </conditional> + </xml> + + <xml name="citations"> + <citations> + <citation type="doi">10.1371/journal.pcbi.1008724</citation> + </citations> + </xml> + +<token name="@init_scores@"> +from matchms.importing import load_from_msp, scores_from_json +from matchms import Scores +#if $scores.use_scores +scores = scores_from_json("$scores_in") +#else +scores = Scores(references=list(load_from_msp("$references")), queries=list(load_from_msp("$queries")), is_symmetric=False) +#end if +</token> + +<token name="@init_logger@"> +from matchms import set_matchms_logger_level +set_matchms_logger_level("WARNING") +</token> + +<token name="@init_model@"> +import json +from spec2vec.serialization.model_importing import load_weights, Word2VecLight + +with open("${model_metadata}", "r", encoding="utf-8") as f: + model: dict = json.load(f) + del (model["mapfile_path"]) + +weights = load_weights("${model_weights}", model["__weights_format"]) +model = Word2VecLight(model, weights) +</token> +</macros>