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# Building a multiclass classification model | Practical Cheminformatics
Data cleaning, adding structures to PubChem data, building a multiclass model, dealing with imbalanced data
[https://patwalte…
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Papers With Code has periodic [reproducibility challenges](https://paperswithcode.com/rc2020?spring21). The resource includes papers relevant to cheminformatics (actually, they benchmark ML algorithms…
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**Is your feature request related to a problem? Please describe.**
Not a problem, I would like to add `cheminformatics`as a subdiscipline under `chemistry`
**Additional context**
I am willing to …
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# Cheminformatics tools in R | ERD's website
[https://riveradelgado.com/post/2021/04/18/chemistry-in-r/](https://riveradelgado.com/post/2021/04/18/chemistry-in-r/)
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# Wikipedia Topics on Cheminformatics
## Checklist
You acknowledge the [submission guidelines](https://jcheminf.biomedcentral.com/submission-guidelines) and in particular that all contributions …
egonw updated
2 years ago
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Currently we have two forks of this repository for namespaces:
* https://github.com/Materials-Consortia/namespace-cheminformatics
* https://github.com/Materials-Consortia/optimade-stability-namespac…
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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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This is post regarding linking molecules using Difflinker and RDkit
https://practicalcheminformatics.blogspot.com/2024/05/generative-molecular-design-isnt-as.html
https://github.com/PatWalters/pra…
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Here are the discussion topics suggested for this year's workshop. We will cycle through them throughout the week:
- Trajectories
- Collections + providing data for training ML potentials
- Prope…
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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…