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Commit bced8e6a authored by Gerardo Tauriello's avatar Gerardo Tauriello
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Minor doc update

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:mod:`conop.cleanup <ost.conop.cleanup>` -- Sanitize structures :mod:`conop.cleanup <ost.conop.cleanup>` -- Sanitize structures
================================================================================ ================================================================================
.. module:: ost.conop.ceanup .. module:: ost.conop.cleanup
:synopsis: Contains functions to sanitize (cleanup) structures by using :synopsis: Contains functions to sanitize (cleanup) structures by using
information from the compound library. information from the compound library.
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...@@ -56,6 +56,8 @@ class QSscorer: ...@@ -56,6 +56,8 @@ class QSscorer:
qs_scorer = qsscoring.QSscorer(ent_1, ent_2) qs_scorer = qsscoring.QSscorer(ent_1, ent_2)
ost.LogScript('QSscore:', str(qs_scorer.global_score)) ost.LogScript('QSscore:', str(qs_scorer.global_score))
ost.LogScript('Chain mapping used:', str(qs_scorer.chain_mapping)) ost.LogScript('Chain mapping used:', str(qs_scorer.chain_mapping))
# commonly you want the QS global score as output
qs_score = qs_scorer.global_score
except qsscoring.QSscoreError as ex: except qsscoring.QSscoreError as ex:
# default handling: report failure and set score to 0 # default handling: report failure and set score to 0
ost.LogError('QSscore failed:', str(ex)) ost.LogError('QSscore failed:', str(ex))
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