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**In raising this issue, I confirm the following:** `{please fill the checkboxes, e.g: [X]}`
- [x] I have read and understood the [contributors guide](https://github.com/pi-hole/pi-hole/blob/master…
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RMassBank is happily generating a whole lot of empty molfiles - each file contains one empty line, plus a $$$$ line, that's it. First reported from external feedback 2 weeks ago, but on my machine thi…
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@andcastillo
I tested with the Toluene and I get 7 times the same chemical shift.
Molfile:
```
Actelion Java MolfileCreator 1.0
7 7 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.0…
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@stefdoerr @j3mdamas
Hi, I have some doubts which occurred to me when I was running the AdaptiveGoal simulations.
I have a protein with two conformations one with a Mg bound and another without. …
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Problem Description:
The Report Function has an error in calculating the SUMM Formula:
the formula in the report should be CH6Si but it is CH3Si
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Mass Frontier 1.0
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Hi all,
it appears to me that OBConversion throws a segfault when reading and writing files to the same file format. If I do
conv.SetInFormat(conv.FormatFromExt(myInputFile));
conv.SetOutForma…
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I should check that the conda recipe is effectively relocatable, and that the molfiles plugins are used. This may need using the `CHRP_MOLFILES` environment variable.
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Hi,
I try to extract a single molfile from Pubchem SDF using -f index -l index.
This works fine for any of the first 249 entries in the SDF,
but breaks if I try -f 250. Interestingly -f 249 -l 2…
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Btw, as you might know that Java applets are depreciated quite soon? I guess, the soon will be end of 2016. For example Mozilla will stop applets support at this time point:
https://blog.mozilla.org/…
tsufz updated
7 years ago