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import ost
from ost.mol.alg import scoring, qsscoring
from ost import conop
print("This is OpenStructure version " + ost.__version__)
lib = conop.GetDefaultLib()
if lib is not None:
print("You have a valid compound library, last updated on " +
lib.GetCreationDate())
else:
ost.LogError("No compound library set as default!")
print("The compound library is not working properly!")
# load two biounits to compare
ent_full = ost.io.LoadPDB('3ia3', remote=True)
ent_1 = ent_full.Select('cname=A,D')
ent_2 = ent_full.Select('cname=B,C')
# get scores
ost.PushVerbosityLevel(3)
try:
scorer = scoring.Scorer(ent_1, ent_2)
ost.LogScript('lDDT:', str(scorer.lddt))
ost.LogScript('QSscore:', str(scorer.qs_global))
ost.LogScript('Chain mapping used:', str(scorer.mapping.GetFlatMapping()))
except Exception as ex:
# default handling: report failure and set score to 0
ost.LogError('Scoring failed:', str(ex))
qs_score = 0
print("OST is not working properly!")
else:
print("OST is working!")
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