From 14179facb32eea62e12c1086836cf3ea5e1593ce Mon Sep 17 00:00:00 2001 From: Trevor Kramer Date: Wed, 6 Apr 2022 15:09:05 -0400 Subject: [PATCH] generate synthons for both sides of bifunctional building block --- src/SyntOn_BBs.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/SyntOn_BBs.py b/src/SyntOn_BBs.py index 08c17e0..ac146a5 100644 --- a/src/SyntOn_BBs.py +++ b/src/SyntOn_BBs.py @@ -246,8 +246,11 @@ def __synthonsAssignement(CurrentClass, PreviousClasses, molSmi, MarksSetup, kee firstReactionAsPrep, func, PreviousClasses, CurrentClass, twoPGs) elif firstReactionAsPrep: - synthons = __FirstReactionAsPrep(MarksSetup[CurrentClass]['Labels'], MarksSetup[CurrentClass]['SMARTS'], - PreviousClasses, CurrentClass, mol, func) + synthons = __NormalSynthonsGenerator(MarksSetup[CurrentClass]['Labels'], MarksSetup[CurrentClass]['SMARTS'], + PreviousClasses, CurrentClass, mol, + func=func) + synthons.update(__FirstReactionAsPrep(MarksSetup[CurrentClass]['Labels'], MarksSetup[CurrentClass]['SMARTS'], + PreviousClasses, CurrentClass, mol, func)) else: synthons = __NormalSynthonsGenerator(MarksSetup[CurrentClass]['Labels'], MarksSetup[CurrentClass]['SMARTS'], PreviousClasses, CurrentClass, mol,