message: enable flexible minimisation for test
diff: @@ -7,6 +7,7 @@ gnina = sys.argv[1] # path to gnina executable
  subprocess.check_call('%s -r data/rec.pdb -l data/lig.mol2 \
  --cnn_scoring --minimize \
  + --flexdist 3 --flexdist_ligand data/lig.mol2 \
  -o lig-min.pdb --out_flex flex.pdb \
  --gpu'
  %(gnina), shell=True)
  \ No newline at end of file
  