Skip to content

Commit

Permalink
change default deg
Browse files Browse the repository at this point in the history
  • Loading branch information
dkoes committed Jun 1, 2018
1 parent 770821c commit e264f32
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion rdallconf.py
Original file line number Diff line number Diff line change
Expand Up @@ -60,7 +60,7 @@ def genConformer_r(mol, conf, i, matches, degree, sdwriter):
parser.add_argument("--seed", help="random seed (default 062609)", default="062609", type=int, metavar="s")
parser.add_argument("--rms_threshold", help="cutoff for considering sampled conformers the same (default 0.25)", default="0.25", type=float, metavar="R")
parser.add_argument("-v","--verbose",action="store_true",default=False, help="verbose output")
parser.add_argument("-d","--degree", type=float,help="Amount, in degrees, to enumerate torsions by (default 5.0)",default=5.0)
parser.add_argument("-d","--degree", type=float,help="Amount, in degrees, to enumerate torsions by (default 15.0)",default=15.0)
parser.add_argument("--etkdg", dest="etkdg",action="store_true",default=False,
help="use new ETKDG knowledge-based method instead of distance geometry")
parser.add_argument("--max_torsions",type=int,help="Skip any molecules with more than this many torsions (default 10)",default=10)
Expand Down

0 comments on commit e264f32

Please sign in to comment.