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wacl-york / mcm-web

Code for the MCM web application
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xml file not available #243

Closed simonom closed 6 months ago

simonom commented 6 months ago

Hiya,

Bigger issue this time.

On the previous MCM website, there was ability to download the xml file (containing SMILES strings) for a chemical system. But I do not see this feature on the updated website. It is very useful for converting MCM identifiers for species into molecular formulas.

Are there plans to provide xml downloads on the new website?

Thanks, Simon

stulacy commented 6 months ago

Hi Simon, there aren't any current plans for adding the XML export back in as we were under the impression that this functionality wasn't being used that often. Someone else has requested the old "molecular weights" export which we're currently looking into (#248). This is a TSV file containing the Smiles, Inchi, and mass for every species in the selected mechanism.

Would this fit your needs, or do you need the additional information provided by the XML (RO2 species, reaction definitions), and/or the XML format itself? Cheers, and happy new year! Stu

simonom commented 6 months ago

Thanks Stu,

The TSV file sounds spot on for what I need, which is the SMILES and the associated MCM name of each species. It will possibly save space, since I wasn’t using the additional information in the XML, such as reaction definitions. Therefore, please close #243 and I look forward to resolution of #248.

Kind regards, Simon O'Meara (He/Him)

National Centre for Atmospheric Science Postdoctoral Research Associate

From: Stuart Lacy @.> Sent: Tuesday, January 2, 2024 10:29 AM To: wacl-york/mcm-web @.> Cc: Simon O'Meara @.>; Author @.> Subject: Re: [wacl-york/mcm-web] xml file not available (Issue #243)

Hi Simon, there aren't any current plans for adding the XML export back in as we were under the impression that this functionality wasn't being used that often. Someone else has requested the old "molecular weights" export which we're currently looking into (#248 [github.com]https://urldefense.com/v3/__https:/github.com/wacl-york/mcm-web/issues/248__;!!PDiH4ENfjr2_Jw!GVduZGqQifFBHl5eulewAZU0djnGxipBHnfWrebZZ37ooe8KEYYEzncKMHinITd0rGITdAme3j-8ew52ow5EjyjjY87oVCiEAA$). This is a TSV file containing the Smiles, Inchi, and mass for every species in the selected mechanism.

Would this fit your needs, or do you need the additional information provided by the XML (RO2 species, reaction definitions), and/or the XML format itself? Cheers, and happy new year! Stu

— Reply to this email directly, view it on GitHub [github.com]https://urldefense.com/v3/__https:/github.com/wacl-york/mcm-web/issues/243*issuecomment-1873848017__;Iw!!PDiH4ENfjr2_Jw!GVduZGqQifFBHl5eulewAZU0djnGxipBHnfWrebZZ37ooe8KEYYEzncKMHinITd0rGITdAme3j-8ew52ow5EjyjjY86ttEfJUQ$, or unsubscribe [github.com]https://urldefense.com/v3/__https:/github.com/notifications/unsubscribe-auth/AGKWZ2FOR3G45VKMGIRCNFDYMPONVAVCNFSM6AAAAABA3QCVHWVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMYTQNZTHA2DQMBRG4__;!!PDiH4ENfjr2_Jw!GVduZGqQifFBHl5eulewAZU0djnGxipBHnfWrebZZ37ooe8KEYYEzncKMHinITd0rGITdAme3j-8ew52ow5EjyjjY84g69UfUg$. You are receiving this because you authored the thread.Message ID: @.**@.>>

stulacy commented 6 months ago

Thanks Simon, moving discussion to #248