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Create additional integration tests for rbcavity and rbdock #146

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ggutierrez-sunbright opened this issue Feb 12, 2025 · 1 comment
Open

Create additional integration tests for rbcavity and rbdock #146

ggutierrez-sunbright opened this issue Feb 12, 2025 · 1 comment
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@AlvaroSmorras @ggutierrez-sunbright
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AlvaroSmorras commented Feb 21, 2025 •
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Planning of the needed tests

Cavity generation & modes

  • Cavity generation with reference ligand
  • Cavity generation with 2phere method
  • rbcavity flags (-l, -b, -was, -ras -d, -v, -s)

Free docking with multiple protocols

  • dock_free
  • dock_score
  • dock_minimise
  • dock_solv & derivates (minimise_solv, score_solv)
  • dock_pmx
  • dock_htvs_filter

Docking with mandatory and optional pharmacophoric restraints, radius and types. Indirect check of ligand parsing

  • dock_pharm_{acc, don, hyd, aro, any, hal, har, ani, cat}
  • dock_opt_pharm

Tethered docking

  • sdtether with mutiple easy and hard examples
  • dock_tethered with different parameters (max_rot, max_trans, etc)

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issue-#146/extended_integration_tests CBDD/rDock
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@AlvaroSmorras @ggutierrez-sunbright