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I made the mistake of going down the rabbithole of looking into data splitting algorithms. And there is a lot out there but no clear guidelines - i.e. there would we a need for a benchmark at some poi…
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or add as a tag?
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i scan a document and pdf allows copy and paste the text but i get this error with layoutpdf
```File [/opt/homebrew/lib/python3.11/site-packages/llmsherpa/readers/file_reader.py:41](https://file+.…
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Hi, a number of CVEs have been issued against openbabel by Cisco's security research unit:
* CVE-2022-37331
* CVE-2022-41793
* CVE-2022-42885
* CVE-2022-43467
* CVE-2022-43607
* CVE-2022-4…
ajakk updated
6 months ago
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Hello,
The Galaxy module "Extract energy components with GROMACS" is supposed to take EDR files as input (e.g. from modules like GROMACS energy minimization or GROMACS simulation) but does not allo…
vinbl updated
4 years ago
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Hi,
I'm new in this openbabel world and I did not have time to check all the full capabilities. Hopefully in the near future 'll be able to contribute.
This is a list of features that I've seen in o…
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When compiling the _Groovy Cheminformatics_ book, I get these warnings:
```
org.openscience.cdk.config.IsotopeFactory ERROR: Could not find major isotope for: 43
org.openscience.cdk.config.Isotop…
egonw updated
2 weeks ago
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**Describe the bug**
Similar error described in #25 ... However, I can export records as a CSV but only if the "add cited references" is not selected
```
Something went wrong at startRecord …
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https://arxiv.org/abs/1703.07076
> Simplified Molecular Input Line Entry System (SMILES) is a single line text representation of a unique molecule. One molecule can however have multiple SMILES str…
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Issue: For some SMILES exact search is working but substructure searching fails
Origin of SMILES: The SMILES originate from ChEMBL and are for compounds that have results for Factor X (Homo sapiens)…