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mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics
MIT License
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sdfilereader include associated data items #106

Closed timoleistner closed 5 months ago

timoleistner commented 5 months ago

It would be nice to use one of SDFiles key features and include the associated data to the molfile. More often than not, some internal ID or molecular properties are also included in the SDFile. Could be as simple as including a properties dict to the MolGraph struct and parsing the associated data items into this.

timoleistner commented 5 months ago

Just noticed there is metadata() which does exactly what I want. It's not in the docs, but in the corresponding "how to use" pluto notebooks. Could be worth to also include it in the official docs :)

mojaie commented 4 months ago

Thank you very much for the comment. Yes, this should be documented. Please note that metadata is still incomplete and may not work with SMILES, and the interface would change.