Issues

• Replace the hardcoded OXT hydrophobicity with a value derived from the selected scale

  datacatalysis/prodes#34 · Filter by author teese opened on Sep 12, 2026

• Decide whether to key pKa predictions by insertion code, given PROPKA's text output cannot support it directly

  datacatalysis/prodes#32 · Filter by author teese opened on Sep 11, 2026

• Summarize warnings when a chain-blind pKa entry is rejected by many residues

  datacatalysis/prodes#31 · Filter by author teese opened on Sep 11, 2026

• Read mmCIF files

  datacatalysis/prodes#22 · Filter by author teese opened on Aug 31, 2026
  2

• No conformational averaging: every feature comes from a single static structure

  datacatalysis/prodes#20 · Filter by author teese opened on Aug 30, 2026

• Conformer election ranks altLoc letters rather than chemical species

  datacatalysis/prodes#19 · Filter by author teese opened on Aug 30, 2026
  2

• pKa predictions are dropped for a residue renamed by conformer election

  datacatalysis/prodes#18 · Filter by author teese opened on Aug 30, 2026

• Equal-occupancy choice between two different amino acids is not reported

  datacatalysis/prodes#16 · Filter by author teese opened on Aug 30, 2026
  1

• Give every atom a partial charge instead of charging only titratable groups

  datacatalysis/prodes#5 · Filter by author teese opened on Aug 7, 2026