fix(editing): drive protonate fallback with pKa-based formal charges - #514
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JarrettSJohnson wants to merge 8 commits into
Open
fix(editing): drive protonate fallback with pKa-based formal charges#514JarrettSJohnson wants to merge 8 commits into
JarrettSJohnson wants to merge 8 commits into
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…e tautomer coverage
…tonation correctly
…te cysteine detection
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Summary
Use pH-dependent formal charges to drive fallback protonation before
h_add, with correct handling for standard residue aliases, cysteine/disulfides, histidine, and partial selections.Tests
Fixes #500