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Hi Espaloma Devs,
I am exploring the use of Espaloma (with RdKit under the hood) to describe a protein + ligand complex.
When comparing system XML files from an (unsolvated) Espaloma described …
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As a data scientist (actually, a machine learning researcher for cheminformatics), I always switch on and off between the Jupyter notebook and the Libre calc. Although for editing codes I am using Sub…
jskDr updated
1 month ago
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This Issue is intended to keep track of the examples that we could implement in the future. Please vote on these using 👍 if they would be useful to you.
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When processing the attached molfile of a metal carbene complex, OpenBabel reports the sum formula incorrectly as C13H14BrF6N5PPt instead of correct C13H13BrF6N5PPt (using the stand-alone OpenBabel …
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Hello:
I want to use Lotus to reconstruct evolution of natural products on phylogenetic trees. I began entering some references and taxon:compound pairs that are not in Lotus (or Wikidata) and found …
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I've found many Natural Science related packages in the Miscellaneous theme. Ex:
- Neuroscience
- Bioinformatics
- Cheminformatics
- Neuroscience
- Biomedical Information Extraction
In #1213…
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Further to the design conversations over at #4 this might be an interesting source of some potential targets?
https://pubs.acs.org/doi/10.1021/acs.jmedchem.1c01139
@edwintse @TomkUCL @jemimahaque - …
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### Discussed in https://github.com/PatWalters/practical_cheminformatics_tutorials/discussions/9
Originally posted by **sitanshubhunia** October 26, 2023
Thanks for your helpful resources @Pat…
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If I look at http://live.dbpedia.org/page/Azulene I do not see the extracted InChI, CAS registry number, nor PubChem compound ID. What is the reason here?
(Is it possible to run the extractor on a si…
egonw updated
2 years ago
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The google colab demo linked in the README does not run, with the first cell raising this error:
```shell
Collecting global-chem
Downloading global_chem-1.8.5.tar.gz (134 kB)
━━━━━━━━━━━━…