message: autoremove test output
diff: #!/usr/bin/env python3
  -import sys
  +import sys, os
  import subprocess
  gnina = sys.argv[1] # path to gnina executable
  -subprocess.check_call('%s -r data/1w4o_rec.pdb -l data/1w4o_lig.mol2 \
  +def rmout(*files):
  + for file in files:
  + try:
  + os.remove(file)
  + except OSError:
  + pass
  +
  +outlig="lig-min.pdb"
  +outflex="flex-min.pdb"
  +
  +subprocess.check_call("%s -r data/1w4o_rec.pdb -l data/1w4o_lig.mol2 \
  --cnn_scoring --minimize \
  --flexdist 3 --flexdist_ligand data/1w4o_lig.mol2 \
  - -o lig-min.pdb --out_flex flex-min.pdb \
  - --gpu'
  - %(gnina), shell=True)
  + -o %s --out_flex %s \
  + --gpu"
  + %(gnina, outlig, outflex), shell=True)
  -subprocess.check_call('%s -r data/10gs_rec.pdb -l data/10gs_lig.mol2 \
  +rmout(outlig, outflex)
  +
  +subprocess.check_call("%s -r data/10gs_rec.pdb -l data/10gs_lig.mol2 \
  --cnn_scoring --minimize \
  --flexdist 3 --flexdist_ligand data/10gs_lig.mol2 \
  - -o lig-min.pdb --out_flex flex-min.pdb \
  - --gpu'
  - %(gnina), shell=True)
  \ No newline at end of file
  + -o %s --out_flex %s \
  + --gpu"
  + %(gnina, outlig, outflex), shell=True)
  +
  +rmout(outlig, outflex)
  \ No newline at end of file
  