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do isotope work relative to the most common isotope
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@@ -771,8 +771,7 @@ namespace RDKit{
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}
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if(massDiff!=0) {
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// FIX: this isn't precisely correct because we should be doing the difference w.r.t. most abundant species.
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res->setMass(floor(res->getMass()+.1)+massDiff);
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res->setMass(PeriodicTable::getTable()->getMostCommonIsotope(res->getAtomicNum())+massDiff);
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res->setProp("_hasMassQuery",true);
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}
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@@ -1,5 +1,5 @@
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//
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// Copyright (C) 2001-2006 Rational Discovery LLC
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// Copyright (C) 2001-2011 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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