wip(mscore): peptide fragment-ion chemistry — neutral losses, immonium + internal ions#413
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theGreatHerrLebert wants to merge 1 commit into
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wip(mscore): peptide fragment-ion chemistry — neutral losses, immonium + internal ions#413theGreatHerrLebert wants to merge 1 commit into
theGreatHerrLebert wants to merge 1 commit into
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…m + internal ions Snapshot of uncommitted WIP from the working tree (TO_IMSPY_FRAGMENT_IONS plan): NeutralLoss (H2O/NH3/H3PO4), calculate_mono_isotopic_product_ion_spectrum_with_losses, immonium ions (ImmoniumIon), internal ions, + their PyO3 bindings in py_peptide.rs. Saved to a branch so it isn't lost; not yet finished/tested. (Excludes the temporary thermorawfile Cargo.toml patch.)
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Draft / WIP — opening for visibility + tracking; not finished or tested yet.
Adds peptide fragment-ion chemistry (per
TO_IMSPY_FRAGMENT_IONSplan):NeutralLoss(H₂O / NH₃ / H₃PO₄) +calculate_mono_isotopic_product_ion_spectrum_with_lossesImmoniumIon,calculate_immonium_ions/_spectrum)calculate_internal_ions/_spectrum)imspy_connector/src/py_peptide.rs~502 lines across
mscore/src/data/peptide.rs,mscore/src/algorithm/peptide.rs,imspy_connector/src/py_peptide.rs.TODO before ready: finish + unit-test the loss/immonium/internal-ion math, wire into the
fragment predictor path, parity-check against a reference. (Likely to converge with
feat/peptide-property-ng.)