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schwede
openstructure
Commits
6eb18380
Commit
6eb18380
authored
1 year ago
by
Studer Gabriel
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flag to disable lddt stereochecks in compare-structures action
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b7163962
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actions/ost-compare-structures
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-1
9 additions, 1 deletion
actions/ost-compare-structures
modules/doc/actions.rst
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modules/doc/actions.rst
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actions/ost-compare-structures
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6eb18380
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@@ -363,6 +363,13 @@ def _ParseArgs():
"same format as the default mapping. TM-score and the mapping "
"are available as keys \"tm_score\" and \"usalign_mapping\""))
parser.add_argument(
"--lddt-no-stereochecks",
dest="lddt_no_stereochecks",
default=False,
action="store_true",
help=("Disable stereochecks for lDDT computation"))
return parser.parse_args()
def _Rename(ent):
...
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@@ -501,7 +508,8 @@ def _Process(model, reference, args):
resnum_alignments = args.residue_number_alignment,
cad_score_exec = args.cad_exec,
custom_mapping = mapping,
usalign_exec = args.usalign_exec)
usalign_exec = args.usalign_exec,
lddt_no_stereochecks = args.lddt_no_stereochecks)
ir = _GetInconsistentResidues(scorer.aln)
if len(ir) > 0 and args.enforce_consistency:
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modules/doc/actions.rst
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6eb18380
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@@ -255,6 +255,8 @@ Details on the usage (output of ``ost compare-structures --help``):
in the same format as the default mapping. TM-score
and the mapping are available as keys "tm_score" and
"usalign_mapping"
--lddt-no-stereochecks
Disable stereochecks for lDDT computation
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