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Check fasta calculations #42

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pkienzle opened this issue May 13, 2021 · 3 comments
Closed

Check fasta calculations #42

pkienzle opened this issue May 13, 2021 · 3 comments

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@pkienzle
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Results for fasta sequence sld estimates differ from those for the Bio SLD calculator.

See SasView/sasmeta#3
@pkienzle
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pkienzle commented May 13, 2021 •
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Provide syntax for deuteration.

For labile H we need exchange percentage (default 90%) for the protein and D₂O percentage for the solvent (default 0%). For non-labile H we need deuteration percentage (default 0%). All three percentages can be present for the same material.

Perhaps x %D y %D2O z %exch? A little confusing since %wt and %vol are used in the context of (x %vol A // y % B // C).

[Note: moved to #35]

@pkienzle
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pkienzle commented May 13, 2021 •
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See also SasView/sasview#1847

[Note: moved to #71 ]

@pkienzle
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Differences are described in detail in SasView/sasmeta#3. No further checking of the calculations is required here, though there may be some more tickets produced as a result of the discussion therein.

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