Moderator: Egon Willighagen
Egon Willighagen ♦ 5.2k
- Reputation:
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- Location:
- Maastricht
- Website:
- http://egonw.github.com/
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- Last seen:
- 3 days, 7 hours ago
- Joined:
- 8 years, 6 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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... Nanotechnologies is increasing our ability to improve our quality of life. Whether is it innovative medicine, ingredients in new beneficial products, or reducing the cost of smartphones, nanomaterials have found their way into our society. However, like any chemical of natural or synthetic source, s ...
written 11 weeks ago by
Egon Willighagen ♦ 5.2k
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... Super! I added it to a collection of coverage over on Lanyrd: http://lanyrd.com/2017/ismbeccb/ ...
written 14 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 14 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 14 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 19 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 19 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 19 months ago by
Egon Willighagen ♦ 5.2k
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... I'm hoping the temporary answer may trigger some extra, renewed attention ;) ...
written 21 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 21 months ago by
Egon Willighagen ♦ 5.2k
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... Twelve entries so far... there must be more not? ...
written 21 months ago by
Egon Willighagen ♦ 5.2k
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