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I am looking to recruit some help to generate image files from a code base I haven't opened since 2017.
Please see this script:
https://github.com/USEPA/CompTox-ToxCast-EDSPsteroidogenesis/blob/mast…
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Hi Pat,
Thanks for providing these cheminformatics tutorials and blog posts, I've been learning a lot from them. I was going through the classification notebook (classification_model.ipynb) and had…
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Datagrok uses [RDKit minimal lib](https://github.com/rdkit/rdkit/tree/master/Code/MinimalLib) for cheminformatics related calculations. Minimal lib is limited to a subset of features presented in [RDK…
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In response to https://github.com/ramnathv/htmlwidgets/issues/192, a sketcher canvas should be made.
I pencilled out a sketcher but for some reason the toolbar is not working. Not sure why. I need t…
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Hi Kevin ( @kzha9011 ) . Thanks very much for agreeing to help the OSM community with some wiki maintenance.
OK, so the first thing we need to do is to make sure that the data listed in the Strings …
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Datagrok uses [RDKit minimal lib](https://github.com/rdkit/rdkit/tree/master/Code/MinimalLib) for cheminformatics related calculations. Minimal lib is limited to a subset of features presented in [RDK…
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Error message:
error: subprocess-exited-with-error
```
× python setup.py egg_info did not run successfully.
│ exit code: 1
╰─> [12 lines of output]
Traceback (most recent call las…
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In common cheminformatics practice, molecules with (sp3) stereoatoms, e.g. made from SMILES with '@/@@', are intended by the originator as **stereochemically pure**.
Similarly, in molecules with 'a…
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Category: `Application`
**Overview**
We at VaultChem, a startup combining encryption and chemistry, aim to use Zamas `Concrete ML` library for FHE inference of molecular properties. Consider a s…
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### Link to suggestion
https://bertiewooster.github.io/2023/03/10/Revisiting-a-Classic-Cheminformatics-Paper-The-Wiener-Index.html
### Targeted section
Blog posts
### Describe your suggestion
My …