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:
3 months, 4 weeks ago
Joined:
7 years, 8 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 3 months 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 4 months 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 4 months 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 8 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 9 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 9 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 11 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 11 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 11 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 13 months ago by Egon Willighagen5.1k

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