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ChEBI Chemical Entities Data Storage Service InChI Key Molfile PNG
InDex - RESTful API

REST-API to retrieve metabolite structure/representation files from customized S3 storage containing data from different communities.

  • InDex is a REST API for retrieving metabolite structure/representation files from a custom S3 storage containing data from different communities. Currently, only one community is available : "chebi" which contains files from the Chemical Entities of Biological Interest (ChEBI) database. Two types of files are available in this community: PNG images and MOL files of compounds.

    version: 1.0.0

    commit: 931a97b0a5badb5fbfa44fbf5e96fa011809967c (931a97b0)

    build timestamp: 2024-11-12 09:52:13 (931a97b0)

    license: MIT License

    microservice authors: Faustine SOUC

    algorithm authors: Faustine SOUC

    code repository: https://git.mesocentre.uca.fr/unh-metabocloud/index-api/

    publications: N/A

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Annotation JSON Web Service
hmdb-proxy

Request a compound from HMDB

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Annotation JSON Web Service
hmdb-api

Demo project for Spring Boot

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Annotation Cheminformatics JSON Web Service
CDK - RESTful API

Compute chemical properties, depict or convert a molecule.

  • This project is based on CDK "Chemistry Development Kit", a set of open-source tools providing structural data to represent molecules, as well as methods to study these structures and perform calculations. However, this REST API only focuses on certain functionalities of this tool : the calculation of some chemical properties (raw formula, monoisotopic and average masses, canonical and stereochemical SMILES, InChI and InChI key, and LogP), the depiction of a molecule in PNG or SVG format, and the conversion of one molecular structure format into another (InChI, InChI Key, MOL, SDF). All three functionalities use the same kind of input which are an InChI, a plain text MOL, a MOL file, a SDF file.

    version: 2.9.0

    commit: ac5236c96aa93731fef5b5d0df1bcbf074ed1032 (ac5236c9)

    build timestamp: 2024-08-19 12:53:16 (ac5236c9)

    license: GNU Lesser General Public License v2.1

    microservice authors: Faustine SOUC, Nils PAULHE

    algorithm authors: The CDK Development Team

    code repository: https://git.mesocentre.uca.fr/unh-metabocloud/cdk-api/

    publications: https://doi.org/10.1021/ci025584y https://doi.org/10.1186/s13321-017-0220-4

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Annotation Curation JSON Lipidomics Metabolomics Web Service
Goslin - RESTful API

Translates lipid names into a standardized name according to lipid shorthand nomenclature.

  • Goslin « Grammar of Succinct LIpid Nomenclature » is a tool which translates lipid names into a standardized name according to the lipid shorthand nomenclature. It also generates related information such as the category and the class of the lipid, the nomenclature level of the standardized lipid name, the mass of the lipid and the sum formula.

    version: 2.1.0

    commit: f58727f45fd26807351d51c73a066f9a93b52262 (f58727f)

    build timestamp: 2024-11-18 10:49:17 (f58727f)

    license:

    microservice authors: Faustine SOUC

    algorithm authors: Dominik KOPCZYNSKI, Hoffmann Nils HOFFMANN et al.

    code repository: https://git.mesocentre.uca.fr/unh-metabocloud/goslin

    publications: https://doi.org/10.1021/acs.analchem.1c05430 https://doi.org/10.1021/acs.analchem.0c01690

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Annotation JSON Web Service
InChI - RESTful API

Produce InChI/InChIKey identifiers of chemical compounds.

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