Paul Kienzle

Okay, I did try updating the head of the PR to the new commit hash (the easy way, with a force push to the corresponding commit number) but the details...

Not a recommendation, but here are some links to datasets that I found: * NIH chest X-ray data - https://nihcc.app.box.com/v/ChestXray-NIHCC/file/219760887468 - 112k images * Kaggle copy of NIH dataset -...

The calculation depends on temperature and presumably phase. Should also look into what happens with dissolved salts. Do we need to look for water inside the formula? E.g., `CoCl₂⋅6H₂O`?

That would require tables for f1,f2 going up to 100 keV, but the CXRO tables only go to 30 keV. I'll look around a bit to see if I can...

I haven't looked at the paper (no access), but I'm surprised sharp absorption edges can be adequately modeled with only five gaussians. This dataset does have the advantage that it...

Yes, intentional. I probably added it because the neutron scattering tables I am using have an entry for the cross section of a bare neutron. I can't imagine anyone is...

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...

See also https://github.com/SasView/sasview/issues/1847 [Note: moved to #71 ]

Meanwhile, you can do this in stages. Enter the fasta sequence and press calculate then type in nHPO3 + sample formula @ density where n is the number of phosphorylized...

An short term fix would be to allow fasta sequences in mixtures so that `[email protected] + aa:S` would be one phosphoserine. [1] H2O3P density: http://www.chemspider.com/Chemical-Structure.2341689.html?rid=352b4aa5-d266-4a1f-87c4-98f363fe67b8&page_num=0