User talk:The chemistds


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Background
I'm an organic chemist by training, having specialised in radical chemistry and asymmetric methodology.

I currently work for a chemistry publisher and as well as working on analytical databases I work on ChemSpider. I also curate Chemspider in my own time.

Wikipedia activities
At the moment this is probably mainly going to be adding info into ChemBoxes, ChemSpider Ids, Pubchem Ids, SMILES strings and InChI strings. I also have an interest in flagging and correcting records with incorrectly drawn structures - probably mainly images with incomplete stereochemical configurations.

I'm sure I'll dip into other topics as well.

InChI
Hi! Thank you for the InChIs and ChemSpiderIDs you added to drugboxes. Please be careful when copying them from PubChem – the PubChem entries read
 * InChI: InChI= ...

which easily leads to editing mistakes like this, ie.,
 * InChI = InChI = ...

instead of
 * InChI = ...

I just fixed Mozavaptan, could you take care of your other edits? Thanks, ἀνυπόδητος (talk) 11:43, 27 November 2010 (UTC)


 * Hi ἀνυπόδητος,
 * I've noticed this before and caught it sometimes - the info comes from the ChemSpider Wikibox output, I can get the developers to change this.
 * However, I wonder if there is reason to examine the way that InChIs are handled in these boxes. The "InChI=1..." is an integral part of the InChI itself - if you remove the "InChI=" part it will not be understood by the current InChI software/resolvers. Even the format that it is displayed in in the Editing view "InChI = 1..." is not handelled. I understand that the wiki box displays the InChI in the correct format, but I would suggest that it makes more sense to store the information in it's original usable state, rather than stripping out information then re-inserting it upon display.
 * Do you have any thoughts on this, or any suggestions of where it might be best to discuss this further?
 * In the meantime, I'll go back and find the examples of this in my previous edits --The chemistds (talk) 14:17, 27 November 2010 (UTC)


 * Good point. While the drugbox currently doesn't do anything at all with the InChI/InChIKey parameters, I think they should be in the same format as with the chembox for possible future uses. The best place for asking about the reasons why the chembox is programmed like this should be Wikipedia talk:Chemical infobox. --ἀνυπόδητος (talk) 16:25, 27 November 2010 (UTC)

License tagging for File:1,4-dibromobenzene.png
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Calcium polystyrene sulfonate
Hi! I've just found another ChemSpider entry that is a polymer but shows a monomeric formula:. The feedback tool on ChemSpider somehow doesn't work for me, so I'm telling you here. Cheers! ἀνυπόδητος (talk) 09:52, 25 March 2012 (UTC)
 * Thanks, I've ammended the record in question. I don't know why the feedback form wouldn't work. You can always email the chemspider inbox and notify us that way. --The chemistds (talk) 22:31, 26 March 2012 (UTC)

Bosseopentaenoic acid
I saw your comments on the talk page of the image that I originally created for this page. I have replied at Talk:Bosseopentaenoic acid. Can you please have a look? Thank you. -- Ed (Edgar181) 13:07, 3 April 2012 (UTC)

Xylitol
Your minor-flagged change to this on 2012-04-15 broke the page markup so it's now visible to all. Please fix it. Thanks! Jamesday (talk) 02:25, 23 April 2012 (UTC)
 * Now fixed. --The chemistds (talk) 07:48, 23 April 2012 (UTC)

Brexpiprazole
Thank you very much for your edits! It's much appreciated! Jmdault (talk) 13:56, 26 April 2012 (UTC)

InChIs
Hi! Thanks for adding all these InChIs and other data! Just a note: in the drugbox, InChI and SMILES belong into the Chemical data section because they aren't identifiers. See Template:Drugbox (the full template form). Cheers, ἀνυπόδητος (talk) 18:29, 11 February 2014 (UTC)

Cyclopentadienyl
Take a look at the history of cyclopentadienyl to get a sense of what we are dealing with. Then search the history of Wikipedia talk:WikiProject Chemistry etc. --Smokefoot (talk) 13:09, 6 May 2014 (UTC)

In re PP edit controversy
…see interspersed italic comments, and final proposal at. Written at the time, and just discovered as not posted. Cheers, and respect your involvement. Le Prof Leprof 7272 (talk) 20:19, 29 May 2014 (UTC)

ORCID
If you have an ORCID identifier, please add it to your user page, using Authority control. See WP:ORCID for help. Andy Mabbett ( Pigsonthewing ); Talk to Andy; Andy's edits 08:57, 3 October 2014 (UTC)

Benzoyl-S-Coenzyme A
Hi chemistds. I noticed that you moved benzoyl-CoA to benzoyl-S-Coenzyme A. While I don't have any real preference between those two styles of naming, I think Wikipedia should be consistent across related articles. Currently all the articles in Category:Thioesters of coenzyme A are named in the style of "benzoyl-CoA", so "benzoyl-S-Coenzyme A" is now an outlier. I would suggest starting a discussion to rename the whole set, or otherwise to simply return the moved article back to benzoyl-CoA. Your thoughts? -- Ed (Edgar181) 13:05, 9 October 2014 (UTC)


 * Hi Edgar181, I hadn't really noticed that the abbreviation was used on so many titles. I think that it might be a good idea to expand CoA in the other records as if my argument is accepted for this article - it holds true for the rest. I'll try and start a discussion this weekend --The chemistds (talk) 09:39, 10 October 2014 (UTC)
 * In the meantime, please revert your renaming, which is to an obscure terminology. I tried to this morning but messed it up.  Thanks, --Smokefoot (talk) 12:28, 31 October 2014 (UTC)
 * Update on discussing or reverting this nomenclature change? --Smokefoot (talk) 14:06, 5 November 2014 (UTC)

One source?
The chemistry project is doing well just to have a decent source for many chemistry articles, so I am skeptical of the advisability of adding a "one source" tag, which might be an idea suited for another project, not chemistry. The tagging could give readers the impression that an article is badly flawed, which is usually untrue. Our articles are reasonably well curated and much of the content is based on generic general or organic chemistry knowledge. If the lack of citations concerns you, then your time might be better spent consulting and then citing gen chem or organic textbook. Finally, if you really think that this one-source tagging is a good idea, you might raise it at the Chemistry project and get some consensus and advice from other editors. Thanks, --Smokefoot (talk) 12:28, 31 October 2014 (UTC)

Implicit notability of small molecules
The way I see it, small molecules are notable by default by their mere existence. I don't believe they need humans to provide references to establish notability. Moreover, I believe this applies even to molecules that exist for mere fractions of a second, such as at super cold temperatures Of course you will disagree. --IO Device (talk) 20:14, 29 June 2015 (UTC)

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SMILES for bombesin and non-standard InChIs
Hey David, not sure how to use this page, but you just replaced my SMILES for bombesin with one that has cis/trans stereo across the terminal C=NH of arginine. InChI ignores it because it's in a tautomer, and maybe several other toolkits will also, but it should not be present. Separate issue - I've been deleting all non-standard InChIs as they are a legacy of the time before standard InChI and essentially meaningless without knowing the non-standard options, and I thought that was the consensus - am I wrong? Baoilleach (talk) 08:50, 3 August 2016 (UTC)


 * Hi Noel, I just saw the message that you left - as I've not been on Wikipedia much the last few weeks. When I update Chemboxes, I just use a number of fields from the ChemSpider record (from the wikibox tool on the record). I tend to replace the SMILES strings in many cases because it is not easy to quickly determine if the SMILES agrees with the structure. In this case as you point out the toolkit that generated the SMILES has captured an alternative tautomer. With regards to non-standard InChIs - I tend to add them as they don't do any harm and in some cases allow the capture of useful structural information. Eg. Grignard reagents - in the non-standard InChI you can have the reconnected layer which will preserve the covalent bonds between the Mg, Br and organic component, rather than as Mg2+, Br- and carbanion. I hope that is a helpful explaination. --The chemistds (talk) 13:32, 31 August 2016 (UTC)

Standard InChI/Key values
I saw you have added InChI and -Keys to drugbox. However, these are already present as StdInChI and StdInChIKey (with minor changes for being standard, e.g. by the "1S/..." opening. does not use or know InChI and InChIKey. That is why I removed them (messages 'uknown parameter used'). Anything unclear? -DePiep (talk) 18:00, 23 November 2016 (UTC)

InChI in the Drugbox
As you might have noticed, in Nandrolone cyclotate‎ I have removed the InChI/Key values you had inserted. As this my be rude, I'll give some background. In Drugbox we have parameters StdInChI/Key. Of course, these are for the standard (1S/...) InChI set. Other, non-canonical InChIs options we do not present. This is mainly because they do not add so much extra. Also, the parameters InChI/Key are not available. -DePiep (talk) 21:37, 28 November 2016 (UTC)
 * LOL after saving I saw I wrote the above post too. About the same. Well, shows I care. -DePiep (talk) 21:39, 28 November 2016 (UTC)

KCN in ChemSpider
Hello - could you perhaps comment on this post about ChemSpider on WT:Chemicals? Thanks! Walkerma (talk) 20:53, 6 December 2016 (UTC)
 * Hi Walkerma, thanks for the heads-up I'll try and post something today. --The chemistds (talk) 10:44, 12 December 2016 (UTC)

Facto Post – Issue 21 – 28 February 2019
MediaWiki message delivery (talk) 10:02, 28 February 2019 (UTC)

Facto Post – Issue 22 – 28 March 2019
MediaWiki message delivery (talk) 11:46, 28 March 2019 (UTC)

Facto Post – Issue 23 – 30 April 2019
MediaWiki message delivery (talk) 11:27, 30 April 2019 (UTC)

Facto Post – Issue 24 – 17 May 2019
MediaWiki message delivery (talk) 18:52, 17 May 2019 (UTC)

Hydrazine nitrate
It was synthesized far earlier than 1989. it was used by the navy and others in the US as a possible rocket propellant as early as 1951. The source is a book called Ignition! By John D. Clark, page 36. ChemTrades (talk) 20:53, 10 August 2019 (UTC)