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Please add badges to the journal table of contents to indicate the availability of source code and/or data to accompany a paper. This could go a long way toward improving the reproducibility of resea…
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# Automatic Analog Generation With Common R-group Replacements | Practical Cheminformatics
Use data from a recently published database to generate close analogs
[https://patwalters.github.io/practic…
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This should include the information extraction of the chemical wikibase
@egonw do you think it is possible to extract chemical information from the VHP wikibase?
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In this issue, we will use it to create a dashboard of the Principal Component Analysis App since that is our most commonly used feature.
Theory:
Principal Component Analysis can be used to dis…
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I try to generate fragments by breaking one single bond in rCDK or other R Cheminformatics packages, but I cannot find the right function. Does ChemmineR offer such functionality?
ajing updated
8 years ago
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Today at the 4th Designathon we again saw a lot of slides with cryptic names like "NH-3". The Compound Wiki can server as cheminformatics name-to-structure database, but perhaps it would be nice to au…
egonw updated
8 months ago
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When the menu is too long I can not select the flavor (here I need cheminformatics)
![image](https://cloud.githubusercontent.com/assets/1484241/13576525/75ccf982-e48e-11e5-859c-42cc12867bca.png)
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**Describe the bug**
When using the display function provided by module mols2grid, a grid-type widget is shown in the output cell with molecules structures. A search bar is provided where we can do p…
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Eventually, we may want to integrate an interactive plotting framework that allows us to see 2D molecule structures and their info as we hover over them. Some ideas:
* [practical cheminformatics exam…
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I would really like to see the ability to generate the IUPAC name of a molecule in Indigo. Not sure if there is currently anything at works but Indigo will be the first open-source cheminformatics too…