p2rank

mirror of https://github.com/rdk/p2rank.git synced 2026-06-04 12:44:24 +08:00

Files

rdk cbf4c3ffac testsets.sh: cover per-grid-point descriptors + aa_mapping smoke tests

- pocket_grid(): add per-grid-point descriptor invocations (volsite,
  volsite_smooth, both together, sigma/radius knobs, full combo with
  per-pocket descriptors + viz), plus a fail-fast for an unknown
  pocket_grid_point_descriptors name. Per-pocket descriptors were
  already covered by the full-menu line.
- new aa_mapping() function with -aa_mapping pdbfixer over predict /
  rescore / eval-predict paths; wired into the tests() aggregate.

2026-05-20 03:06:50 +02:00

calculations/score/zscore

zScoreTP

2017-12-27 15:58:22 +01:00

dev

Add cofactor-as-protein-surface feature (Issue #79 part 2)

2026-05-14 07:58:14 +02:00

dev-scripts

chmod dev scripts

2024-11-04 06:57:17 +01:00

img

update chimerax visualisation image