Timeline for What are the disadvantages of using the InChI format?
Current License: CC BY-SA 4.0
9 events
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| Mar 27, 2021 at 0:14 | comment | added | Martin - マーチン♦ | That'll be my last reply to this, because comments are not intended for discussion. We can continue in Chemistry Chat. I've gotten distracted by tautomers, it is of course a different structure, so InChI is able to handle these. It can't treat isomers and that was something stuck in my head; or maybe I'm wrong about that, too. To be absolutely honest, for the line of work I was interested in, neither of these formats was accurate enough. It's a stringification of a Lewis structure, works well for global patterns, good initial guess, but fails in the details. Yet these details might become important. | |
| Mar 26, 2021 at 23:46 | comment | added | Gunther Schadow | @Martin-マーチン, are you sure you're not misrepresenting the tautomer issue with InChI? InChI can distinguish between different tautomers using the fixed hydrogen layer (/f/h) and it is in fact a very cool feature of InChI to treat mobile hydrogens as shared. This makes InChI a superior representation format in my opinion, better than MOLFILEs and SMILEs (although I am sure there is some add-on to either where you can do it anyway). Just for a simple example, a carboxyl group, in SMILES, I'd like to write it as -C(O,O) instead of -C(=O)O because you can't really nail down that =. | |
| Mar 24, 2021 at 19:15 | comment | added | Martin - マーチン♦ | I am neither attacked nor offended by the remark about the toaster, even though it is an odd comparison. I see purpose and benefits in using InChI as a system, algorithm, software. I am also quite positive that future version will address the current limitations. They are still limitations and they should be discussed as such. Just stating don't use it for situations it is not designed for without addressing which situations these are is in my opinion not helpful. It is (objectively) a problem that InChI cannot distinguish tautomers and one should be aware of that when working with these. | |
| Mar 24, 2021 at 16:14 | comment | added | Gunther Schadow | As you can tell from my answer, I'm a no-b/s kind-a guy. So, you get nasty, I get nasty back. The question was "disadvantages of using InChI" and "problems we can face when USING InChIs" Your vehement reaction was that you feel attacked by my Toaster joke. But that is because you are committing the what-about-the-Toaster mistake, and you are apparently emotionally biased, you want to find some negativity about InChI and you use the lack of Toasters. You need to check your list first "as compared to what?". E.g., InChI doesn't NORMALIZE tautomers (yet) but MOLFILE doesn't normalize anything! | |
| Mar 23, 2021 at 22:24 | comment | added | Martin - マーチン♦ | I cannot give an answer to the question, that is why I did not answer it. The post I linked clearly states the documented shortcomings of InChI. Something you seem to ridicule within the first paragraph of your answer attempt. Yes, I use attempt here, because I do not think it answers the question. Your attempt basically boils down to: Don't use it for something that it was not designed for. Which is legitimate, but not really an answer to the question. So in summary: Yes, I do protest. For that much text, there is - in my opinion - not enough objective discussion of the problem. | |
| Mar 23, 2021 at 2:07 | comment | added | Gunther Schadow | I have no affiliation with InChI. If you want to give a better answer, you are free to do so. If you object but you have no details to say then you simply protest. | |
| Mar 20, 2021 at 1:22 | comment | added | Martin - マーチン♦ | I object to almost everything being posted here. I find this post also written very unfriendly and not helpful to the project. Also, if you are associated with the InChI project you must disclose this association. I do not want to go into any more detail about this, but I do not think that this answers the question. There are documented limitations of the algorithm, which could have been discussed here objectively. Oh, I almost forgot: I down-voted. | |
| Dec 8, 2019 at 13:02 | history | edited | Gunther Schadow | CC BY-SA 4.0 |
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| Dec 8, 2019 at 12:51 | history | answered | Gunther Schadow | CC BY-SA 4.0 |