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NMRExchangeFormat / NEF

NMR Exchange Format official specification
GNU Lesser General Public License v3.0
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Question: which version of the spec should I target? #133

Open bdezonia opened 5 months ago

bdezonia commented 5 months ago

Hello,

I am developer writing a NEF file reader. Should I be targeting spec version 1.0 or spec version 1.1 in my reader. Is it easy to determine the differences? I assume a 1.1 reader will read 1.0 files just fine. Is that a good assumption? I have already completed my 1.0 reader and just need to maybe enhance it for 1.1 support.

rhfogh commented 5 months ago

It is a while since I was working for NEF (so the current developers may well override me). But I would strongly recommend targeting version 1.1. The two versions are actually almost identical - the only difference is that version 1.1 used PDB_REMED atom names instead of IUPAC atom names (see https://github.com/NMRExchangeFormat/NEF/pull/89), and the only reason the version was even increased is that there was a strong commitment not to make any changes without bumping the version number.

Version 1.1 was made in 2017 (shortly before I left the project) and version 1.0 was deprecated at the same time. Considering the state of the project back then it would surprise me if there were any version 1.0 data available anywhere.

gvuister commented 5 months ago

Dear dr. Barry deZonia,

Thank you for wanting to implement the NEF standard for NMR data exchange.

I fully concur with Rasmus that 1.1 would be the standard to target. Having said that, the 1.2 standard is being proposed shortly, with minor changes and some clarifications as to interpretation. We can share this with you. Version 1.2 is also the version currently in operation as part of the wwPDB validation pipeline. We also heave a test-suite of data.

I'll involve, dr. Eliza Ploskon (eapa2@leicester.ac.uk), post-doc on the project, who has taken on the tasks previously done by Dr. Rasmus Fogh (Thanks Rasmus for responding to this Email). She can also point you to the various resources; feel free to Email her.

Best Geerten Vuister

bdezonia commented 5 months ago

Thank you all!

BTW I was able to tweak my 1.0 reader in a couple ways (multi-line comment support and OPTIONAL field data) and I am able to successfully read the commented 1.1 example file. But indeed it would be good to move forward to 1.2 when it comes out (or even to just add other 1.1 features I am not aware of).