https://github.com/openchemistry/chemicaljson

Development of the Chemical JSON data representation
https://github.com/openchemistry/chemicaljson

chemistry fileformat json json-representation science

Last synced: about 2 months ago
JSON representation

Development of the Chemical JSON data representation

• Host: GitHub
• URL: https://github.com/openchemistry/chemicaljson
• Owner: OpenChemistry
• Created: 2016-02-29T16:43:34.000Z (almost 9 years ago)
• Default Branch: main
• Last Pushed: 2023-08-08T07:45:08.000Z (over 1 year ago)
• Last Synced: 2024-05-01T11:37:08.810Z (8 months ago)
• Topics: chemistry, fileformat, json, json-representation, science
• Language: Python
• Size: 781 KB
• Stars: 61
• Watchers: 17
• Forks: 15
• Open Issues: 7
• Metadata Files:
  • Readme: README.md

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README

        
Chemical JSON

=============

The JSON format is extremely simple, and there are good, fast parsers available

for a number of programming languages. We first started developing Chemical

JSON as a simple format for the Open Chemistry project, The development was

initially specified in an ad-hoc fashion [on the wiki][Chemical_JSON]. The

versions currently in use, and documented there were developed to facilitate

addition of property arrays mapped to atoms and/or bonds, they map quite

directly to Avogadro 2's in-memory representations, and are also stored

efficiently in BSON (the binary JSON representation used by MongoDB).

In parallel to this there has been development of JSON representations for

computational chemistry output from the NWChem code, continuing on from early

work to extend CML. We have started to explore the extension of Chemical JSON

for a number of applications, and methods for improving it by bringing in

JSON-LD concepts.

This repository is being set up to facilitate collaboration on the use of JSON

represntations for chemistry, and to document those representations more

formally than has been done in the past.

[Chemical_JSON]: http://wiki.openchemistry.org/Chemical_JSON