bump calisp #725
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bump calisp #725
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and add script for filtering and peptide summary based on https://github.com/kinestetika/Calisp/blob/master/benchmarking/sif-benchmarking.ipynb
and add docs
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bernt-matthias
requested review from
debjyoti197 and
bgruening
and removed request for
debjyoti197
|
Hey @debjyoti197 can you approve the PR? |
debjyoti197
approved these changes
Sep 9, 2023
|
@bernt-matthias approved! |
bgruening
reviewed
Sep 9, 2023
tools/calisp/calisp.xml
Outdated
| ## C=1 N=2 O=3 H=4 S=5 | ||
| #set rowcol = {"13C": (1, 2), "14C": (1, 3), "15N": (2, 2), "17O": (3, 2), "18O": (3, 3), "2H": (4, 2), "3H": (4, 3), "33S": (5, 2), "34S": (5, 3), "36S": (5, 4)} | ||
| #set selected_isotope = str($isotope) | ||
| && FACTOR=\$(grep -v "^#" "\$ISOTOPE_ABUNDANCE_MATRIX" | sed 's/ \+/\t/g'| cut -f$rowcol[str($selected_isotope)][1] | head -n $rowcol[$selected_isotope][0] | tail -n 1) |
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Why can this not be done in Python?
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Indeed we could do this...
bgruening
approved these changes
Sep 9, 2023
using `is False` seems not to work
|
Tests and linting will only pass with 23.1 packages available (is there a plan when it will be released?). So I commented tests again. |
They were successful locally. |
|
Merge it and proceed I guess! |
bgruening
approved these changes
Sep 13, 2023
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and add script for filtering and peptide summary based on https://github.com/kinestetika/Calisp/blob/master/benchmarking/sif-benchmarking.ipynb
TODO: