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Would be nice if you could specify the schema on the DB connection to use other than default public.
Proposal is in the config to include : PYWAY_DATABASE_SCHEMA
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Hi,
I cannot find a way to use jcamp_write which briefly explained on the first page. Is it actually available in 1.2.2?
thanks,
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At the moment the `jcamp` module offers only the ability to parse JCAMP-DX files.
Would you consider it to be within the scope of the project to export to a file, too?
In this case I would be wi…
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- [ ] Tools/scripts to offer conversion
- [ ] Examples and test cases to check if the new schemas break the conversion
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Once, @pstahlhofen implemented first steps of the JCAMP workflow. This issue is to review the functions and to plan further implementation steps. A test data set is available.
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**Is your feature request related to a problem? Please describe.**
Not a problem, just a gap in the tools universe. When modeling both 13C and 1H chemical shifts using ORCA, I'd like to be able to s…
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Thank you for providing `jcamp`!
After taking a look at the repository I would recommend a few changes (and I offer to submit the relevant changes for some of these). Of course, these are just sugg…
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- Implement or import packages necessary to process
- JCAMP/JCAMP.dx to extract molecular assignments
- nmreData
- nmrium json
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The [latest specification](http://www.jcamp-dx.org/drafts/JCAMP6_2b%20Draft.pdf) describes the `YUNITS` field as follows:
> can be ARBITRARY UNITS, STRING
The following example values are mentio…
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when I run the code below, the result is always empty
```java
with ThreadPool(8) as pool:
list(tqdm.tqdm(pool.imap(retrieve_data_from_formula, formulas)))
print("Done with formulas!")
```…