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schwede
openstructure
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bced8e6a
Commit
bced8e6a
authored
7 years ago
by
Gerardo Tauriello
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Minor doc update
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112f767f
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modules/conop/doc/cleanup.rst
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modules/conop/doc/cleanup.rst
modules/mol/alg/pymod/qsscoring.py
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modules/mol/alg/pymod/qsscoring.py
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modules/conop/doc/cleanup.rst
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:mod:`conop.cleanup <ost.conop.cleanup>` -- Sanitize structures
================================================================================
.. module:: ost.conop.ceanup
.. module:: ost.conop.c
l
eanup
:synopsis: Contains functions to sanitize (cleanup) structures by using
information from the compound library.
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modules/mol/alg/pymod/qsscoring.py
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@@ -56,6 +56,8 @@ class QSscorer:
qs_scorer = qsscoring.QSscorer(ent_1, ent_2)
ost.LogScript(
'
QSscore:
'
, str(qs_scorer.global_score))
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:
# default handling: report failure and set score to 0
ost.LogError(
'
QSscore failed:
'
, str(ex))
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