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I may have a fundamental misunderstanding of what's happening but it
seems to me that the functions fstat() and pairwise.fst() should give the
same value for the case of two populations, which they …
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Hi,
I implemented an isotope pattern calculator into MZmine 2 that also contains an isotope composition, which was used to assign the isotope composition to peaks in mass spectrometry data.
[Edit…
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## Summary
_Please provide a brief description of the issue_
## Type of Issue
_Is this a 'Bug Report' or a 'Suggestion for an Enhancement'?_
## Detailed Description (Enhancement Suggestion…
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Describe precisely the difference between returned frames by fit():
`run_info, trajectory, averages = nn.fit()`
Maybe making averages and trajectory optional?
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https://github.com/tmpchem/computational_chemistry/blob/608b09255b36979043dc698b3f15a6d9646a17fd/scripts/molecular_mechanics/mmlib/gradient.py#L162
Why is the radius showing up in the fraction when…
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The expansive description of lipid metabolism is confusing, so I might be wrong in the following. To my understanding, the model doesn't specify a distribution of different FA chain lengths, but deman…
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Sorry in advance if this is a very basic question. I'm trying to discern the underlying model equations of transit between the lumen and the mucosa, and the absorption from the mucosa to the portal ve…
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This will take the parsed molecular formulas from the known marker file and rebuild the list with molar masses of high digit precision
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The new test/formula.cpp checks OBMol::GetFormula(),
OBMol::GetMolWt() and OBMol::GetExactMass().
These *should* be the same before and after OBMol::AddHydrogens().
For example:
cout
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When converting a smiles string into a pdb file,
connectivity information is correct, but atom co-
ordinated are lost and replaced by 0.000's.
Reported by: *anonymous
Original Ticket: "openbabel/…