message: tests for flexible docking
diff: @@ -28,7 +28,6 @@ def moved(output, reference, refformat):
  assert len(mola.residues) == len(molb.residues)
  for resa, resb in zip(mola.residues, molb.residues):
  - print(resa.name.strip(), resb.name.strip())
  assert resa.name.strip() == resb.name.strip()
  for a, b in zip(mola.atoms, molb.atoms):
  @@ -57,17 +56,16 @@ assert moved(outflex, "data/10gs_rec_ref.pdb", "pdb")
  rmout(outlig, outflex)
  # Test if side chains moved after docking with flexible residues
  -"""
  +
  outlig="lig-dock.pdb"
  outflex="flex-dock.pdb"
  subprocess.check_call("%s -r data/184l_rec.pdb -l data/184l_lig.sdf \
  --autobox_ligand data/184l_lig.sdf --autobox_add 6 \
  --flexdist 3.5 --flexdist_ligand data/184l_lig.sdf \
  - -o %s --out_flex %s 2>&1 gnina.log"
  + -o %s --out_flex %s"
  %(gnina, outlig, outflex), shell=True)
  assert moved(outlig, "data/184l_lig.sdf", "sdf")
  assert moved(outflex, "data/184l_rec_ref.pdb", "pdb")
  rmout(outlig, outflex, "gnina.log")
  \ No newline at end of file
  -"""
  \ No newline at end of file
  