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**Name of the dataset**
KG-COVID-19 molecular mechanisms
https://pharma.elsevier.com/covid-19/elsevier-models-for-covid19-bio-molecular-mechanisms/
**Mapping or relevant fields**
We would …
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**Describe the bug**
Running a quantum cluster growth calculation terminates with what appears to be a an issue reading structures.
**To Reproduce**
`crest solute.xyz --qcg solvent.xyz --nsolv 10…
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On testing 4.2 beta User Matt Helgeson expressed dismay that the functional forms for orientational distributions were still the same as those for polydispersity. The issue being that the current dist…
smk78 updated
2 years ago
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Running QCD on a neutral molecule with water and GFN-FF and ALPB:water seems to fail with the final lines of the output looking like:
```
Size E De Detot Density Eato…
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Why is `plots.py` in `examples/`?
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We need to settle on a pattern for defining receptor activities. This may provide a good starting point for patterns for other compound functions. This ticket discusses possible patterns.
Like all …
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The purpose of this issue is to suggest building a "component" for auto_martini (dubbed `mmic_ffpa_autom`) that makes it part of the [MMIC](https://mm-portal.netlify.app/mmic) ecosystem [MolSSI](http:…
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I reorganized high level class structure in va-spec to support the ValueEntity vs ExtensibleEntity distinction, and better align with what is in core-source model. But there is not yet complete alig…
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**Describe the bug**
When trying to load a LAMMPS topology (data file) and trajectory, MDAnalysis fails with the errors `This Universe does not contain element information` and `This Universe does no…
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Hello
For the purpose of comparison,, I have to train large number of configurations (for example 20000 configurations 40*20000 atomic environments) with GAP and SOAP fingerprint. I get the below err…
bpfrd updated
4 years ago