diff ob_addh.py @ 15:4242b4d68e9c draft default tip

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf

--- a/ob_addh.py	Tue Nov 10 20:33:21 2020 +0000
+++ b/ob_addh.py	Thu Aug 15 11:06:27 2024 +0000
@@ -7,16 +7,28 @@
 import sys
 
 from openbabel import openbabel, pybel
+
 openbabel.obErrorLog.StopLogging()
 
 
 def parse_command_line(argv):
     parser = argparse.ArgumentParser()
-    parser.add_argument('--iformat', type=str, default='sdf', help='input file format')
-    parser.add_argument('-i', '--input', type=str, required=True, help='input file name')
-    parser.add_argument('-o', '--output', type=str, required=True, help='output file name')
-    parser.add_argument('--polar', action="store_true", default=False, help='Add hydrogen atoms only to polar atoms')
-    parser.add_argument('--pH', type=float, default="7.4", help='Specify target pH value')
+    parser.add_argument("--iformat", type=str, default="sdf", help="input file format")
+    parser.add_argument(
+        "-i", "--input", type=str, required=True, help="input file name"
+    )
+    parser.add_argument(
+        "-o", "--output", type=str, required=True, help="output file name"
+    )
+    parser.add_argument(
+        "--polar",
+        action="store_true",
+        default=False,
+        help="Add hydrogen atoms only to polar atoms",
+    )
+    parser.add_argument(
+        "--pH", type=float, default="7.4", help="Specify target pH value"
+    )
     return parser.parse_args()
 
 
@@ -32,7 +44,7 @@
 
 def __main__():
     """
-        Add hydrogen atoms at a certain pH value
+    Add hydrogen atoms at a certain pH value
     """
     args = parse_command_line(sys.argv)
     addh(args)