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**Description**
I've got reports of multiple simulations failing when conformer generation fails as part of the partial charge assignment.
**Reproduction**
I think the actual error happens in…
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**Hello All:**
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I am computing descriptors for a set of compounds using a code similar to the one shown below:
```
# create descriptor calculator with ALL descriptors
suppl = Chem.SmilesMol…
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...is on [April 25th](https://www.mmv.org/newsroom/events/world-malaria-day-2018) (a big Aussie public holiday as it happens).
**What can we do as a community to mark this occasion? Calling for ide…
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**Project details:**
- Project Name: LLaMP
- Github URL: https://github.com/chiang-yuan/llamp
- Category: language-models
- Labels: materials-discovery, cheminformatics, generative, MD,…
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**Describe the bug**
`Molecule.from_qcschema(record, toolkit_registry=tk)` returns different molecules depending on `tk` for two `record`s in QCArchive "OpenFF Gen 2 Opt Set 2 Coverage" dataset.
(…
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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
3 months ago
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I'm opening this issue to capture thoughts on a small library and CLI tool to aid QCArchive dataset submission for Open Force Field projects.
I'm thinking the library can do something like this:
…
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Hello from Jmol! And Happy New Year 2023
More of a comment than an issue. In integrating JME into Jmol and Jmol-SwingJS yesterday, I also brought in OpenChemLib. It's the first I have looked at it,…
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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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@matteoferla knows something about this - link up with Tim and Jenke