Add test of G-RxMC (ideal). #33
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@davidbbeyer thank you for your initiative! I agree with the overall concept, but I would change a bit the implementation, comments will follow |
pm-blanco
requested changes
Apr 15, 2024
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@pm-blanco I have implemented your suggestions |
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@davidbbeyer I think the current implementation looks very good, please do a similar test for the cpH and we can proceed to merge this PR. |
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@pm-blanco I have added a test on cpH |
…up sample scripts, change order of the CI tests
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@davidbbeyer the CI now breaks at the peptide tests, but they run locally for me. Maybe try increasing a bit the number of samples for the peptide tests to avoid ramdom crashes of the CI? |
pm-blanco
approved these changes
Apr 16, 2024
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Solves #32
@pm-blanco I have added a test that checks if the result of the G-RxMC implementation (both standard and unified) is consistent with the Henderson-Hasselbalch + Don. If you agree with the overall conception, I would add the same for the cpH-ensemble before we merge it.