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42 lines
1.1 KiB
C++
42 lines
1.1 KiB
C++
// $Id$
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//
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// Copyright (C) 2008 Greg Landrum
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// All Rights Reserved
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//
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#include <string>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolPickler.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <GraphMol/Substruct/SubstructMatch.h>
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#include <GraphMol/ChemReactions/ReactionParser.h>
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#include "RDKFuncs.h"
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using namespace RDKit;
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//ROMol *MolFromSmiles(std::string smi) {
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ROMOL_SPTR MolFromSmiles(std::string smi) {
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return ROMOL_SPTR(SmilesToMol(smi));;
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};
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ROMOL_SPTR MolFromSmarts(std::string sma) {
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return ROMOL_SPTR(SmartsToMol(sma));
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};
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std::string MolToSmiles(ROMOL_SPTR mol,bool doIsomericSmiles,
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bool doKekule, int rootedAtAtom) {
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return MolToSmiles(*mol,doIsomericSmiles,doKekule,rootedAtAtom);
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};
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bool hasSubstructMatch(ROMol &mol,ROMol &query,bool useChirality,
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bool registerQuery){
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MatchVectType mv;
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return SubstructMatch(mol,query,mv,true,useChirality,registerQuery);
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};
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ChemicalReaction *ReactionFromSmarts(std::string sma) {
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return RxnSmartsToChemicalReaction(sma);
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};
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