From bb03517b92dcc1016b3acffbb10213c0dde8b6dd Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 8 Aug 2019 15:42:49 -0400 Subject: [PATCH] skip parsing template and library reaction if the library isn't autogenerated --- rmgpy/data/kinetics/library.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rmgpy/data/kinetics/library.py b/rmgpy/data/kinetics/library.py index d0eb6de9176..9e4afdcc368 100644 --- a/rmgpy/data/kinetics/library.py +++ b/rmgpy/data/kinetics/library.py @@ -236,7 +236,7 @@ def getLibraryReactions(self): """ rxns = [] for entry in self.entries.values(): - if entry._longDesc and 'Originally from reaction library: ' in entry._longDesc: + if self.autoGenerated and entry._longDesc and 'Originally from reaction library: ' in entry._longDesc: lib = [line for line in entry._longDesc.split('\n') if 'Originally from reaction library: ' in line] lib = lib[0].replace('Originally from reaction library: ','') lib = lib.replace('\n','') @@ -246,7 +246,7 @@ def getLibraryReactions(self): allow_pdep_route=entry.item.allow_pdep_route, elementary_high_p=entry.item.elementary_high_p) rxn.family = self.label #the library the reaction was loaded from (opposed to originally from) - elif entry._longDesc and 'rate rule' in entry._longDesc: #template reaction + elif self.autoGenerated and entry._longDesc and 'rate rule' in entry._longDesc: #template reaction c = entry._longDesc.split('\n') family_comments = [i for i in c if 'family: ' in i] familyname = family_comments[0].replace('family: ','')