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Please note that the GKS VRS [defines classes](https://vr-spec.readthedocs.io/en/1.1/terms_and_model.html#non-variation-classes) that represent the concept of an Interval (which is an abstract, base c…
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Hello,I meet a question about [cp2k@7.1] Failed to execute the self-test case.
### Steps to reproduce the issue
```console
[root@centos8 ~]#spack install -y openmpi@4.0.5 python@3.8.5
[root@ce…
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Hi! I'm trying to use SchNet for modeling extended, periodic systems and have two questions regarding the use of SchNetPack in this case:
1. is SchNet size extensible - i.e. if I train on a system…
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dridk updated
3 years ago
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In CA402, there is an identifier like this:
```
"identifier":
[
{
"label": "NM_007294.3(BRCA1):c.5297T>G (p.Ile1766Ser)",
"system": "http://www.ncbi.nlm.nih.gov/clinvar/variation…
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Just putting this here because we've discussed it in group meetings, but never actually written it down here. I don't remember if we've nailed down exact numbers, but it's something like 10-25x slower…
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Dear,
Great work.
Do you have a function to suggest the next molecule to test based on the surrogate model that is created? I mean not scoring an existing list of potential molecules (your "library"…
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Potentially very useful. Not sure why we don't have it yet... Maybe too many? Probably make sense to activate once we have a proper UI for the filters.
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How can I get the content of my sample file through NGL
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@fredludlow
This is something strange happening only on structure 6X5S (tested MS, SAS or AV type and filterSelection ":A". This configuration should reproduce the error immediately, but it randomly…