There’s already a chemical JSON, inspired by CML. It’s used by Avogadro and has support in OpenBabel. Several computational packages also support it.
https://github.com/OpenChemistry/chemicaljson https://jcheminf.biomedcentral.com/articles/10.1186/s13321-017-0241-z If you have suggestions or ideas on extending it, please submit them. It’s intended to be extendable, particularly through key/value properties. Best, Geoff On Jul 31, 2025 at 8:40 AM -0400, Egon Willighagen <[email protected]>, wrote: > I am fine with Java (and can use the CDK and other Java tools in Python). > > But CML (Core) in JSON and/or JSON-LD and/or YAML could be interesting. > > Egon > > On Tue, 29 Jul 2025 at 16:17, Peter Murray-Rust via Blueobelisk-discuss > <[email protected]> wrote: > > Is there a need (or desire) for a Python implementation of CML? (Or does it > > already exist?) . Given today's tools (such as Cursor) it should be fairly > > easy to implement the current schema and CML-XOM in Python. In particular > > if there are conformance tests in Java or other languages that's a strong > > way to implement a parallel version. > > > > P > > > > -- > > Peter Murray-Rust > > Founder ContentMine.org > > and > > Reader Emeritus in Molecular Informatics > > Dept. Of Chemistry, University of Cambridge, CB2 1EW, UK > > _______________________________________________ > > Blueobelisk-discuss mailing list > > [email protected] > > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss > > > -- > -- > E.L. Willighagen > Department of Translational Genomics > NUTRIM Institute of Nutrition and Translational Research in Metabolism > Maastricht University > Blog: https://chem-bla-ics.linkedchemistry.info/ > Mastodon: https://social.edu.nl/@egonw > PubList: https://orcid.org/0000-0001-7542-0286 > _______________________________________________ > Blueobelisk-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
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