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Thomas Duigou

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Pack #4 - Metabolome completion and metabolomics

Created: 2017-06-30 16:36:44 | Last updated: 2017-12-19 10:22:42

This pack provides part of the supporting material for:Koch M, Duigou T, Carbonell P, Faulon JL. Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. Journal of Cheminformatics, 9:64, 2017. https://doi.org/10.1186/s13321-017-0252-9The pack contains (i) the RetroPath2.0-Mods-metabolomics workflow as well as (ii) all the associated data for the metabolome completion use case (see the main text for details, section 2.4 Metabolome completion and metabolo...

2 items in this pack

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Taverna 2

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Renato De Giovanni

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parse_csv_points (4)

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Parses csv content with species occurrence points in the DarwinCore archive format, determining column indexes and returning the records as a list of points in openModeller format (XML). No distinction is made between presences or absences.

Created: 2013-12-24 | Last updated: 2014-11-18

Taverna 2

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Renato De Giovanni

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select_layers (4)

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Displays an interface to select one or more environmental layers. Returns a list of labels and a list of ids for the selected layers, both lists separated by line feed.

Created: 2013-12-06 | Last updated: 2015-05-11

Taverna 2

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Renato De Giovanni

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show_test_results (4)

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Displays test results (ROC curve and confusion matrix) on an interface, allowing users to decide to continue the workflow or not.

Created: 2013-12-24 | Last updated: 2015-05-11

Taverna 2

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Renato De Giovanni

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select_algorithm_and_set_parameters (2)

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Displays an interface to select one of the algorithms and then another interface to set algorithm parameter values. Returns selected algorithm and parameter values as XML.

Created: 2013-12-06 | Last updated: 2015-04-04

Taverna 2

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Renato De Giovanni

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select_or_create_mask (7)

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Displays an interface so that users can select or create a mask.

Created: 2013-12-10 | Last updated: 2015-04-04

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Thomas Duigou

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Thomas Duigou

Joined: Wednesday 07 June 2017 11:36:28 (UTC)

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Last active:Tuesday 19 August 2025 08:19:58 (UTC)

Email (public):thomas.duigou [at] inrae.fr

Field/Industry:Biotechnology | Occupation/Role(s):Research engineer

Taverna 2

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Renato De Giovanni

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Ecological niche modelling workflow (28)

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This workflow takes as input a file containing species occurrence points to create a model with the openModeller Web Service. Algorithm, environmental layers and mask are selected during the workflow. The model is tested (internal test and optional cross validation external test) and then projected one or more times. All points from the input file are used to create a single model, even if there are differences in the scientific names. Cross validation calculates the mean AUC. Model projectio...