Skip to content

Commit

Permalink
Update inparse.py
Browse files Browse the repository at this point in the history
no_tabs fix 2
  • Loading branch information
rolan701 authored Nov 21, 2024
1 parent e515714 commit 819343a
Showing 1 changed file with 3 additions and 1 deletion.
4 changes: 3 additions & 1 deletion molSimplify/Scripts/inparse.py
Original file line number Diff line number Diff line change
Expand Up @@ -1174,7 +1174,7 @@ def parseinputs_advanced(*p):
"-calccharge", help="Automatically calculate net complex charge. By default this is ON.", default=True)
parser.add_argument(
"-genall", help="Generate complex both with and without FF opt, default False", action="store_true") # geometry
parser.add_argument("-decoration_index", help="list of indicies on each ligand to decorate",
parser.add_argument("-decoration_index", help="list of indices on each ligand to decorate",
action="store_true") # decoration indexes, one list per ligand
parser.add_argument("-decoration", help="list of SMILES for each decoratation",
action="store_true") # decoration, one list ligand
Expand All @@ -1199,6 +1199,8 @@ def parseinputs_advanced(*p):
"-reportonly", help='add this flag if you just want the report, without actual structure generation. Currently does not support pentadentates.')
parser.add_argument(
"-jobmanager", help='use jobmanager naming convention.', default=False)
parser.add_argument(
"-no_tabs", help="add this flag to use spaces instead of tabs in written xyz files", default=False)
if len(p) == 1: # only one input, printing help only
args = parser.parse_args()
return args
Expand Down

0 comments on commit 819343a

Please sign in to comment.