diff --git a/modules/conop/doc/cleanup.rst b/modules/conop/doc/cleanup.rst index 35b20e5705b248a995ec61c5e06604c53df0767f..a7a49bdf6d1463fdead7fd9ad02180be4ea0bcbe 100644 --- a/modules/conop/doc/cleanup.rst +++ b/modules/conop/doc/cleanup.rst @@ -1,7 +1,7 @@ :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 information from the compound library. diff --git a/modules/mol/alg/pymod/qsscoring.py b/modules/mol/alg/pymod/qsscoring.py index 42c073f41eccfb77f44d5d89f49ca52169496a19..16635d7025e330345dfc20109cf19fd63ffc4257 100644 --- a/modules/mol/alg/pymod/qsscoring.py +++ b/modules/mol/alg/pymod/qsscoring.py @@ -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))