diff options
Diffstat (limited to 'scripts/get-best.py')
| -rw-r--r-- | scripts/get-best.py | 17 |
1 files changed, 9 insertions, 8 deletions
diff --git a/scripts/get-best.py b/scripts/get-best.py index a10c2d2..c0185e4 100644 --- a/scripts/get-best.py +++ b/scripts/get-best.py @@ -11,13 +11,14 @@ version = "1.0" desc_text = "PyMol Quick Visualtion " + version parser = argparse.ArgumentParser(description=desc_text) -parser.add_argument("-p","--protein",help="Path to protein file") -parser.add_argument("-l","--ligand",help="Path to ligand_out file") +parser.add_argument("-p", "--protein", help="Path to protein file") +parser.add_argument("-l", "--ligand", help="Path to ligand_out file") args = parser.parse_args() + def li(s): - #log.info(s) + # log.info(s) None @@ -35,10 +36,10 @@ ligand = args.ligand session = pymol2.PyMOL() session.start() cmd = session.cmd -cmd.load(protein,'pro') -cmd.load(ligand,'lig') -cmd.split_states('lig') +cmd.load(protein, "pro") +cmd.load(ligand, "lig") +cmd.split_states("lig") -#fname = re.sub(r'^.*?/', '', protein.replace(".pdbqt","")) + "-" + re.sub(r'^.*?/', '', ligand.replace(".pdbqt","")) + ".pdb" +# fname = re.sub(r'^.*?/', '', protein.replace(".pdbqt","")) + "-" + re.sub(r'^.*?/', '', ligand.replace(".pdbqt","")) + ".pdb" -cmd.save("best.pdb","pro lig_0001") +cmd.save("best.pdb", "pro lig_0001") |