Moderator: Egon Willighagen

gravatar for Egon Willighagen
Reputation:
5,130
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Trusted
Location:
Maastricht
Website:
http://egonw.github.com/
Scholar ID:
Google Scholar Page
Last seen:
1 month, 4 weeks ago
Joined:
7 years, 6 months ago
Email:
e***************@gmail.com

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

<prev • 382 results • page 1 of 39 • next >
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Comment: C: Tools, Resources, Training material from ISMB/ECCB, BOSC 2017
... Super! I added it to a collection of coverage over on Lanyrd: http://lanyrd.com/2017/ismbeccb/ ...
written 8 weeks ago by Egon Willighagen5.1k
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Answer: A: Database for Chemical and Physical Properties of drugs or compounds
... 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 11 weeks ago by Egon Willighagen5.1k
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Comment: C: Database for Chemical and Physical Properties of drugs or compounds
... Can you please extend your answer with the physchem properties this resource provides? ...
written 11 weeks ago by Egon Willighagen5.1k
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Answer: A: How to remove all charges from SMILES?
... 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 6 months ago by Egon Willighagen5.1k
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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 7 months ago by Egon Willighagen5.1k
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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 7 months ago by Egon Willighagen5.1k
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Comment: C: List of databases with an OpenAPI or Swagger API?
... I'm hoping the temporary answer may trigger some extra, renewed attention ;) ...
written 9 months ago by Egon Willighagen5.1k
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Answer: A: List of databases with an OpenAPI or Swagger API?
... 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 9 months ago by Egon Willighagen5.1k
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Comment: C: List of databases with an OpenAPI or Swagger API?
... Twelve entries so far... there must be more not? ...
written 9 months ago by Egon Willighagen5.1k
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Comment: C: Differential expression in metabolomics data
... What kind of analysis do you want to do? Maybe http://projects.bigcat.unimaas.nl/rpathvisio/ is of interest? ...
written 11 months ago by Egon Willighagen5.1k

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