1 // 2 // Copyright (C) 2003-2011 Rational Discovery LLC 3 // 4 // @@ All Rights Reserved @@ 5 // This file is part of the RDKit. 6 // The contents are covered by the terms of the BSD license 7 // which is included in the file license.txt, found at the root 8 // of the RDKit source tree. 9 // 10 #include <RDGeneral/export.h> 11 #ifndef _RD_GASTEIGERCHARGES_H 12 #define _RD_GASTEIGERCHARGES_H 13 14 #include <vector> 15 16 namespace RDKit { 17 class ROMol; 18 RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges( 19 const ROMol *mol, int nIter = 12, bool throwOnParamFailure = false); 20 RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges( 21 const ROMol &mol, int nIter = 12, bool throwOnParamFailure = false); 22 RDKIT_PARTIALCHARGES_EXPORT void computeGasteigerCharges( 23 const ROMol &mol, std::vector<double> &charges, int nIter = 12, 24 bool throwOnParamFailure = false); 25 } // namespace RDKit 26 27 #endif 28