Moderator: Egon Willighagen
Egon Willighagen ♦ 5.2k
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- Maastricht
- Website:
- http://egonw.github.com/
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- Last seen:
- 9 months, 4 weeks ago
- Joined:
- 8 years, 2 months ago
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Post-doc working on Open Data, Open Source, and Open Standards in cheminformatics, chemometrics and bioinformatics. Projects I work on include the CDK, Bioclipse, the Blue Obelisk Data Repository, and much more…
See also my Linked profile.
Posts by Egon Willighagen
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... Super! I added it to a collection of coverage over on Lanyrd: http://lanyrd.com/2017/ismbeccb/ ...
written 9 months ago by
Egon Willighagen ♦ 5.2k
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... The [Wikidata][1] chemistry community is adding more and more physchem properties for, now, something like 170 thousand compounds. Furthermore, it has many links out to other databases. The SQID interface provides a nice GUI, e.g. for [acetic acid][2]. Importantly, Wikidata has a strong reference sy ...
written 10 months ago by
Egon Willighagen ♦ 5.2k
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... Can you please extend your answer with the physchem properties this resource provides? ...
written 10 months ago by
Egon Willighagen ♦ 5.2k
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... SMIRKS have been [proposed][1] and you can have a look at [this CDK-based code][2]. Keep in mind that some compounds cannot be neutralized without introducing salt counter-ions, such as is the case with R[N(CH3)3]+ groups.
[1]: https://sourceforge.net/p/cdk/mailman/message/35673060/
[2]: https: ...
written 14 months ago by
Egon Willighagen ♦ 5.2k
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Answer:
A: chemical formula Calculator
... You can try the [Chemistry Development Kit][1]. The third paper is [submitted][2] and contains a section on how to generate possible molecular formulas for a given (accurate) mass.
[1]: https://cdk.github.io/
[2]: https://github.com/cdk/cdk-paper-3/blob/master/article.20161025.pdf ...
written 15 months ago by
Egon Willighagen ♦ 5.2k
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Answer:
A: 1D NMR spectra to metabolites
... You can do a search in the [NMRShiftDb][1].
[1]: http://nmrshiftdb.nmr.uni-koeln.de/ ...
written 15 months ago by
Egon Willighagen ♦ 5.2k
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... I'm hoping the temporary answer may trigger some extra, renewed attention ;) ...
written 17 months ago by
Egon Willighagen ♦ 5.2k
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... OK, given that no such list exists, [the Wikidata list][1] will have to do. A snapshot of the twelve results:
![enter image description here][2]
[1]: https://query.wikidata.org/#%23Websites%20with%20OpenAPI%20endpoints%0ASELECT%20%3Fdatabase%20%3FdatabaseLabel%20%3Fvalue%20WHERE%20%7B%0A%20%20% ...
written 17 months ago by
Egon Willighagen ♦ 5.2k
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... Twelve entries so far... there must be more not? ...
written 17 months ago by
Egon Willighagen ♦ 5.2k
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... What kind of analysis do you want to do? Maybe http://projects.bigcat.unimaas.nl/rpathvisio/ is of interest? ...
written 19 months ago by
Egon Willighagen ♦ 5.2k
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