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input to produce H2? #141

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paconius opened this issue Feb 21, 2021 · 3 comments
Closed

input to produce H2? #141

paconius opened this issue Feb 21, 2021 · 3 comments

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@paconius
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This is a pretty silly question and my brain must not be working correctly because I can't figure it out. Perhaps someone can let me know what is the OPSIN text input that produces H2 (aka molecular hydrogen, aka hydrogen gas)?

@dan2097
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dan2097 commented Feb 22, 2021

There might not be any names that OPSIN accepts for this. Either "molecular hydrogen" or "dihydrogen" are reasonable names, but I'm aware that OPSIN doesn't yet support either. The reason why these haven't yet been suppported is that they have to be explictly added as there's not a general rule that can be followed to convert such names to structures. I'll update this issue once support is added.

@paconius
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paconius commented Feb 22, 2021

Thanks. I think the correct name is "dihydrogen". This is consistent with other names that OPSIN already recognizes including: dinitrogen and dioxygen.

@dan2097
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dan2097 commented Feb 22, 2021

Incidentally the reason why support wasn't added at the same time as the compounds you mentioned, is that in some contexts it behaves like a substituent
e.g. potassium dihydrogen phosphate

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