do isotope work relative to the most common isotope

This commit is contained in:
Greg Landrum
2011-07-01 04:34:14 +00:00
parent c552ad6afc
commit d34f3dd6b2
2 changed files with 2 additions and 3 deletions

View File

@@ -771,8 +771,7 @@ namespace RDKit{
}
if(massDiff!=0) {
// FIX: this isn't precisely correct because we should be doing the difference w.r.t. most abundant species.
res->setMass(floor(res->getMass()+.1)+massDiff);
res->setMass(PeriodicTable::getTable()->getMostCommonIsotope(res->getAtomicNum())+massDiff);
res->setProp("_hasMassQuery",true);
}

View File

@@ -1,5 +1,5 @@
//
// Copyright (C) 2001-2006 Rational Discovery LLC
// Copyright (C) 2001-2011 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.