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Over the last few years, I have gradually learned that plasmas tend to contain atoms. Hence, we will need to include some degree of atomic physics within PlasmaPy. The atomic data needs in plasma ph…
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I have been trying to create Smirnoff systems using a few different molecules to no avail.
I am using the example code from the toluene notebook, and have altered it for my test cases.
```
# Create…
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CLN3 has a number of annotations to various metabolism but is a transmembrane transporter (not metboliizing)
MGI
- [x] Cln3 | ceroid lipofuscinosis, neuronal 3, juvenile (Batten, Spielmeyer-…
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### Issue summary
Hello,
I'm evaluating gnina with `--gpu` to see if I can get a speed improvement in docking over smina. My attempts to run gnina in the same way I ran smina are generating errors…
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# Describe the problem
I'm trying to run a single mzML file converted from a thermo .raw using MSConvert. The MSFragger part of the workflow seems to execute OK, but ProteinProphet generates an err…
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We should have a paragraph on prior applications of tHMMs since there are one or two. I would also mention linkage analysis here, and analysis of incomplete penetrance in family trees.
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As I understand it, @hjuinj is making fairly good progress towards an RDKit implementation (see #69 ) , in that his prototype RDKit version can give identical parameter assignments for the majority of…
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Project search will not return results for any project lacking a description of at least 100 characters. This is a source of duplicate project creation. Perhaps instead of refusing to show search resu…
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I'm looking at marine oxygen in CMIP5 data using the current version 2 development branch. ESMValTool is not able to load any CMIP5 marine oxygen netCDFs and I can't fully understand whats going on. …