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An open API service indexing awesome lists of open source software.

awesome-chemical-data

Curated list of known efforts in collecting and/or curating of chemical/materials data
https://github.com/neo-chem/awesome-chemical-data

Last synced: about 9 hours ago
JSON representation

  • Electronic lab notebooks (ELN) / Laboratory infrastructure management systems (LIMS)

    • Overviews

    • ELNs

      • openBIS
      • LabTrove
      • eLabFTW - commit/elabftw/elabftw?style=social)
      • Materials Data Curation System (MDCS) - selected templates. Developed at NIST. [![Github Stars](https://img.shields.io/github/stars/usnistgov/MDCS?style=social)](https://github.com/usnistgov/MDCS) ![GitHub last commit](https://img.shields.io/github/last-commit/usnistgov/MDCS?style=social)
      • chemotion ELN - commit/ComPlat/chemotion_ELN?style=social) [📄](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5612905/pdf/13321_2017_Article_240.pdf)
      • c6h6 - eln-docker?style=social)](https://github.com/cheminfo/roc-eln-docker) ![GitHub last commit](https://img.shields.io/github/last-commit/cheminfo/roc-eln-docker?style=social) [📄](https://onlinelibrary.wiley.com/doi/abs/10.1002/mrc.4669).
      • bluesky - commit/bluesky/bluesky?style=social). [📄](https://www.tandfonline.com/doi/full/10.1080/08940886.2019.1608121).

  • Repositories

    • ELNs

      • chemotion repository
      • nmrshiftdb2
      • Materials Commons - commons/materialscommons.org?style=social)](https://github.com/materials-commons/materialscommons.org). ![GitHub last commit](https://img.shields.io/github/last-commit/materials-commons/materialscommons.org?style=social) [📄](https://link.springer.com/article/10.1007%2Fs11837-016-1998-7)

  • Schemas/Ontologies

    • Generic

      • oreChem
      • autoprotocol - python?style=social)](https://github.com/autoprotocol/autoprotocol-python) ![GitHub last commit](https://img.shields.io/github/last-commit/autoprotocol/autoprotocol-python?style=social)
      • European Materials and Modelling Ontology (EMMO) - repo](https://github.com/emmo-repo/) organisation on GitHub. [![Github Stars](https://img.shields.io/github/stars/emmo-repo/EMMO?style=social)](https://github.com/emmo-repo/EMMO) ![GitHub last commit](https://img.shields.io/github/last-commit/emmo-repo/EMMO?style=social)
      • SciData - commit/stuchalk/scidata?style=social)
      • BFO - level ontology "designed for use in supporting information retrieval, analysis and integration in scientific and other domains", under development since 2002 (last release 2019). [![Github Stars](https://img.shields.io/github/stars/BFO-ontology/BFO?style=social)](https://github.com/BFO-ontology/BFO) ![GitHub last commit](https://img.shields.io/github/last-commit/BFO-ontology/BFO?style=social)
      • Materials Genome Initiative JSON - schema) which aims to extend schema.org for materials science. [![Github Stars](https://img.shields.io/github/stars/usnistgov/mgi-json-schema?style=social)](https://github.com/usnistgov/mgi-json-schema) ![GitHub last commit](https://img.shields.io/github/last-commit/usnistgov/mgi-json-schema?style=social)
      • ChemAxiom - Rust.
      • elnItemManifest - 2946-5-52#Sec3). 😴
      • Chemical Markup Language (CML) - Rust and Henry Rzepa. [📄](https://dx.doi.org/10.1186/1758-2946-3-44) 😴 ([Last Update: 2013-04-22](https://sourceforge.net/projects/cml/))
      • ![Github Stars - commit/scimantica/chemaxiomchemdomain?style=social) 😴

    • Analytical methods

    • Organic reactions

      • Molecular process ontology (MOP)
      • RXNO: reaction ontologies - ontologies/rxno?style=social)](https://github.com/rsc-ontologies/rxno) ![GitHub last commit](https://img.shields.io/github/last-commit/rsc-ontologies/rxno?style=social)
      • ord-schema - Reaction-Database/ord-schema?style=social)](https://github.com/Open-Reaction-Database/ord-schema) ![GitHub last commit](https://img.shields.io/github/last-commit/Open-Reaction-Database/ord-schema?style=social)

    • Materials properties

    • Spectral data

      • NMReDATA - commit/NMReDATAInitiative/javatools?style=social)
      • JCAMP-DX
      • CMLSpect - 04-22](https://sourceforge.net/projects/cml/)).
      • nmrML - up language for NMR raw and spectral data. [![Github Stars](https://img.shields.io/github/stars/nmrML/nmrML?style=social)](https://github.com/nmrML/nmrML) ![GitHub last commit](https://img.shields.io/github/last-commit/nmrML/nmrML?style=social) [📄](https://pubs.acs.org/doi/10.1021/acs.analchem.7b02795).

    • Biology

      • SD2E/opil - generated experimental requests and lab-automated protocol. [![Github Stars](https://img.shields.io/github/stars/SD2E/opil?style=social)](https://github.com/Open-Reaction-Database/ord-schema) ![GitHub last commit](https://img.shields.io/github/last-commit/SD2E/opil?style=social)
      • ISA framework - tools/isa-api?style=social)](https://github.com/ISA-tools/isa-api) ![GitHub last commit](https://img.shields.io/github/last-commit/ISA-tools/isa-api?style=social) [📄](https://www.nature.com/articles/ng.1054)

    • Overviews

  • Initiatives/Consortia

Programming Languages
JavaScript 4 HTML 3 Python 1 CSS 1
Categories
Schemas/Ontologies 26 Electronic lab notebooks (ELN) / Laboratory infrastructure management systems (LIMS) 11 Initiatives/Consortia 7 Repositories 3 Related compilations 2
Sub Categories
Spectral data 13 Generic 10 ELNs 10 Overviews 6 Organic reactions 3 Analytical methods 3 Biology 2 Materials properties 2
Keywords
obofoundry 3 obo 2 owl 2 computational-materials 1 chemistry 1 awesome-list 1 awesome 1 atomistic-simulations 1 ab-initio 1 reaction-ontology 1 molecular-processes 1 ontology 1 chromatography 1 chemical-methods-ontology 1 provenance 1 material-science 1 angularjs 1 electronic-lab-notebook 1 smart-lab 1 rdm 1 fair-data 1 eln 1 phase-diagrams 1 phase-diagram 1 materials-science 1 materials-platform 1 materials-informatics 1 materials-genome 1 materials-discoveries 1 materials-design 1 materials-data 1 materials 1 data-science 1 crystallography 1 crystal-structure 1 computational-materials-engineering 1